3VK

N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide

Created:	2014-11-14
Last modified:	2024-09-27

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

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	2
Bond Count	68
Aromatic Bond Count	6

2D diagram of 3VK

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Chemical Component Summary
Name	N-[(2S)-2-(3,5-dichlorophenyl)-2-(ethylamino)acetyl]-3-methyl-L-valyl-N-[3-(methylsulfonyl)propyl]glycinamide
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[(2S)-2-[3,5-bis(chloranyl)phenyl]-2-(ethylamino)ethanoyl]amino]-3,3-dimethyl-N-[2-(3-methylsulfonylpropylamino)-2-oxidanylidene-ethyl]butanamide
Formula	C₂₂ H₃₄ Cl₂ N₄ O₅ S
Molecular Weight	537.5
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cc(Cl)c1)C(C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C)NCC
SMILES	CACTVS	3.385	CCN[CH](C(=O)N[CH](C(=O)NCC(=O)NCCC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1
SMILES	OpenEye OEToolkits	1.9.2	CCNC(c1cc(cc(c1)Cl)Cl)C(=O)NC(C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C
Canonical SMILES	CACTVS	3.385	CCN[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCCC[S](C)(=O)=O)C(C)(C)C)c1cc(Cl)cc(Cl)c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCN[C@@H](c1cc(cc(c1)Cl)Cl)C(=O)N[C@H](C(=O)NCC(=O)NCCCS(=O)(=O)C)C(C)(C)C
InChI	InChI	1.03	InChI=1S/C22H34Cl2N4O5S/c1-6-25-18(14-10-15(23)12-16(24)11-14)20(30)28-19(22(2,3)4)21(31)27-13-17(29)26-8-7-9-34(5,32)33/h10-12,18-19,25H,6-9,13H2,1-5H3,(H,26,29)(H,27,31)(H,28,30)/t18-,19+/m0/s1
InChIKey	InChI	1.03	ZSBXAULTZFUUMY-RBUKOAKNSA-N

Related Resource References

Resource Name	Reference
PubChem	137348181

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