YV6

methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate

Created:	2023-02-22
Last modified:	2024-09-27

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1 entries where YV6 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 YV6

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Chemical Component Summary
Name	methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
Systematic Name (OpenEye OEToolkits)	methyl (3~{S})-1-[(2~{S})-3-(3-hydroxyphenyl)-2-[[(2~{S})-3-methyl-2-(4-sulfanylbutanoylamino)butanoyl]amino]propanoyl]-1,2-diazinane-3-carboxylate
Formula	C₂₄ H₃₆ N₄ O₆ S
Molecular Weight	508.631
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCCS)C(C)C
SMILES	CACTVS	3.385	COC(=O)[CH]1CCCN(N1)C(=O)[CH](Cc2cccc(O)c2)NC(=O)[CH](NC(=O)CCCS)C(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(=O)NC(Cc1cccc(c1)O)C(=O)N2CCCC(N2)C(=O)OC)NC(=O)CCCS
Canonical SMILES	CACTVS	3.385	COC(=O)[C@@H]1CCCN(N1)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)CCCS)C(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O)C(=O)N2CCC[C@H](N2)C(=O)OC)NC(=O)CCCS
InChI	InChI	1.06	InChI=1S/C24H36N4O6S/c1-15(2)21(26-20(30)10-6-12-35)22(31)25-19(14-16-7-4-8-17(29)13-16)23(32)28-11-5-9-18(27-28)24(33)34-3/h4,7-8,13,15,18-19,21,27,29,35H,5-6,9-12,14H2,1-3H3,(H,25,31)(H,26,30)/t18-,19-,21-/m0/s1
InChIKey	InChI	1.06	VHGYJBMAJUGDAM-ZJOUEHCJSA-N

Related Resource References

Resource Name	Reference
PubChem	168458713

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