1,3-bis-([[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41202)

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CHEBI:41202 - 1,3-bis-([[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane

ChEBI ID	CHEBI:41202
ChEBI Name	1,3-bis-([[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane
Stars
Last Modified	20 September 2012
Downloads	Molfile

Formula	C63H91N15O26
Net Charge	0
Average Mass	1474.500
Monoisotopic Mass	1473.62597
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])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])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/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/t37-,42+,43-,48-,49+,54-,55+,56-,57-,60+,61+/m1/s1
InChIKey	HQTVCYHBYUXJDJ-MXYUBMAISA-N

ChEBI Ontology

Outgoing Relation(s)
	1,3-bis-([[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41202) is a C-nitro compound (CHEBI:35716)
	1,3-bis-([[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41202) is a N-alkylpiperazine (CHEBI:46845)
	1,3-bis-([[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41202) is a carbamate ester (CHEBI:23003)
	1,3-bis-([[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41202) is a galactoside (CHEBI:24163)
	1,3-bis-([[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)benzoylamino]propyl}piperazin-1-yl)propylamino-3,4-dioxocyclobutenyl]aminoethyl]aminocarbonyloxy)-2-aminopropane (CHEBI:41202) is a monosaccharide derivative (CHEBI:63367)

Synonyms	Source
1,3-BIS-([[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO-3,4-DIOXO-CYCLOBUTENYL]-AMINO-ETHYL]-AMINO-CARBONYLOXY)-2-AMINO-PROPANE	PDBeChem
2-amino-3-{[(2-{[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}ethyl)carbamoyl]oxy}propyl (2-{[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}ethyl)carbamate (non-preferred name)	PDBeChem

Synonyms

Source

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

PDBeChem

2-amino-3-{[(2-{[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}ethyl)carbamoyl]oxy}propyl (2-{[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}ethyl)carbamate (non-preferred name)

PDBeChem

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