1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41279)

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CHEBI:41279 - 1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane

ChEBI ID	CHEBI:41279
ChEBI Name	1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane
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Last Modified	20 September 2012
Downloads	Molfile

Formula	C79H123N15O32
Net Charge	0
Average Mass	1794.926
Monoisotopic Mass	1793.84586
SMILES	[H]OC([H])([H])[C@]1([H])O[C@]([H])(Oc2c([H])c(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])N([H])c4c(N([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])N([H])C(=O)OC([H])([H])[C@@]([H])(N([H])[H])C([H])([H])OC(=O)N([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])N([H])c5c(N([H])C([H])([H])C([H])([H])C([H])([H])N6C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)c7c([H])c(O[C@@]8([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]8([H])O[H])c([H])c([N+](=O)[O-])c7[H])C([H])([H])C6([H])[H])c(=O)c5=O)c(=O)c4=O)C([H])([H])C3([H])[H])c([H])c([N+](=O)[O-])c2[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H]
InChI	InChI=1S/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/t53-,58+,59-,64-,65+,70-,71+,72-,73-,76+,77+/m1/s1
InChIKey	BPHYTQORKHDHAH-PITJZOSMSA-N

ChEBI Ontology

Outgoing Relation(s)
	1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41279) is a C-nitro compound (CHEBI:35716)
	1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41279) is a N-alkylpiperazine (CHEBI:46845)
	1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41279) is a carbamate ester (CHEBI:23003)
	1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41279) is a galactoside (CHEBI:24163)
	1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminopropoxyethoxyethoxy]propyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41279) is a monosaccharide derivative (CHEBI:63367)

Synonyms	Source
1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE	PDBeChem
2-amino-19-{[2-({3-[4-(3-{[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}-5-oxo-4,10,13,16-tetraoxa-6-azanonadec-1-yl (3-{2-[2-(3-{[2-({3-[4-(3-{[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}propoxy)ethoxy]ethoxy}propyl)carbamate (non-preferred name)	PDBeChem

Synonyms

Source

1,3-BIS-([3-[3-[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-PROPOXY-ETHOXY-ETHOXY]-PROPYL-]AMINO-CARBONYLOXY)-2-AMINO-PROPANE

PDBeChem

2-amino-19-{[2-({3-[4-(3-{[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}-5-oxo-4,10,13,16-tetraoxa-6-azanonadec-1-yl (3-{2-[2-(3-{[2-({3-[4-(3-{[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}phenyl)carbonyl]amino}propyl)piperazin-1-yl]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}propoxy)ethoxy]ethoxy}propyl)carbamate (non-preferred name)

PDBeChem

Manual Xrefs	Databases
BV4	PDBeChem