N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE (CHEBI:43660)

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CHEBI:43660 - N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE

Default Structure

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ChEBI ID	CHEBI:43660
ChEBI Name	N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE
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Last Modified	16 May 2008
Downloads	Molfile

Formula	C33H42F2N4O5S
Net Charge	0
Average Mass	644.785
Monoisotopic Mass	644.28440
SMILES	[H]O[C@]([H])(C([H])([H])N([H])C([H])([H])c1c([H])c([H])c([H])c(C([H])([H])C([H])([H])[H])c1[H])[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)c1c([H])nc([H])c([H])c1[H])C([H])([H])S(=O)(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])c1c([H])c(F)c([H])c(F)c1[H]
InChI	InChI=1S/C33H42F2N4O5S/c1-3-5-6-13-45(43,44)22-30(39-32(41)26-11-8-12-36-20-26)33(42)38-29(17-25-15-27(34)18-28(35)16-25)31(40)21-37-19-24-10-7-9-23(4-2)14-24/h7-12,14-16,18,20,29-31,37,40H,3-6,13,17,19,21-22H2,1-2H3,(H,38,42)(H,39,41)/t29-,30+,31+/m0/s1
InChIKey	IOTPZWJUHSYLHJ-OJDZSJEKSA-N

ChEBI Ontology

Outgoing Relation(s)
	N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE (CHEBI:43660) is a unclassifieds (CHEBI:27189)

Synonyms	Source
N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE	PDBeChem
N-{(1S)-2-({(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]-2-hydroxypropyl}amino)-2-oxo-1-[(pentylsulfonyl)methyl]ethyl}pyridine-3-carboxamide	PDBeChem

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