G81

ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]AMINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE

Created:	2011-07-24
Last modified:	2024-09-27

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3 entries where G81 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	71
Chiral Atom Count	3
Bond Count	72
Aromatic Bond Count	6

2D diagram of G81

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Chemical Component Summary
Name	ETHYL (4R)-4-{[N-(TERT-BUTOXYCARBONYL)-L-PHENYLALANYL]AMINO}-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
Systematic Name (OpenEye OEToolkits)	ethyl (4R)-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
Formula	C₂₅ H₃₇ N₃ O₆
Molecular Weight	475.578
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(C)(C)C)NC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccccc2
SMILES	CACTVS	3.385	CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C
SMILES	OpenEye OEToolkits	1.9.2	CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C
Canonical SMILES	CACTVS	3.385	CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C
InChI	InChI	1.03	InChI=1S/C25H37N3O6/c1-5-33-21(29)12-11-19(16-18-13-14-26-22(18)30)27-23(31)20(15-17-9-7-6-8-10-17)28-24(32)34-25(2,3)4/h6-10,18-20H,5,11-16H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19+,20-/m0/s1
InChIKey	InChI	1.03	CUCJJUOQGSQGLL-ZCNNSNEGSA-N

Related Resource References

Resource Name	Reference
PubChem	137349405

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