ENB

ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE

Created:	2004-08-16
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	82
Chiral Atom Count	4
Bond Count	83
Aromatic Bond Count	6

2D diagram of ENB

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Chemical Component Summary
Name	ETHYL (2E,4S)-4-[((2R)-2-{[N-(TERT-BUTOXYCARBONYL)-L-VALYL]AMINO}-2-PHENYLETHANOYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENT-2-ENOATE
Synonyms	(E)-(S)-4-[(S)-2-((S)-2-TERT-BUTOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-2-PHENYL-ACETYLAMINO]-5-(2-OXO-PYRROLIDIN-3-YL)-PENT-2-ENOIC ACID ETHYL ESTER
Systematic Name (OpenEye OEToolkits)	ethyl (4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-phenyl-ethanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Formula	C₂₉ H₄₂ N₄ O₇
Molecular Weight	558.666
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(\C=C\C(=O)OCC)CC1C(=O)NCC1)c2ccccc2)C(C)C
SMILES	CACTVS	3.341	CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](NC(=O)[CH](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(c2ccccc2)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C
Canonical SMILES	CACTVS	3.341	CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI	InChI	1.03	InChI=1S/C29H42N4O7/c1-7-39-22(34)14-13-21(17-20-15-16-30-25(20)35)31-27(37)24(19-11-9-8-10-12-19)32-26(36)23(18(2)3)33-28(38)40-29(4,5)6/h8-14,18,20-21,23-24H,7,15-17H2,1-6H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/b14-13+/t20-,21?,23-,24-/m0/s1
InChIKey	InChI	1.03	NUDVEHBHDBJSMD-XBEUYHOESA-N

Drug Info: DrugBank

DrugBank ID	DB04692
Name	Ethyl (2E)-4-({(2S)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl)amino]-2-phenylacetyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate
Groups	experimental
Synonyms	Ethyl (2E)-4-({(2S)-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-valyl)amino]-2-phenylacetyl}amino)-5-[(3S)-2-oxo-3-pyrrolidinyl]-2-pentenoate

Related Resource References

Resource Name	Reference
PubChem	23304231

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