39V

N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide

Created:	2014-07-13
Last modified:	2024-09-27

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1 entries where 39V is found as a standalone ligand5 entries where 39V is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	86
Chiral Atom Count	4
Bond Count	90
Aromatic Bond Count	22

2D diagram of 39V

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Chemical Component Summary
Name	N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
Systematic Name (OpenEye OEToolkits)	N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-[[(2S,4R)-4-methyl-5-oxidanyl-3-oxidanylidene-1-phenyl-pentan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-3-methyl-1H-indene-2-carboxamide
Formula	C₃₇ H₄₀ N₄ O₅
Molecular Weight	620.737
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5
SMILES	CACTVS	3.385	C[CH](CO)C(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)C4=C(C)c5ccccc5C4
SMILES	OpenEye OEToolkits	1.7.6	CC1=C(Cc2c1cccc2)C(=O)NC(C)C(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)NC(Cc5ccccc5)C(=O)C(C)CO
Canonical SMILES	CACTVS	3.385	C[C@H](CO)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)C4=C(C)c5ccccc5C4
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1=C(Cc2c1cccc2)C(=O)N[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](Cc5ccccc5)C(=O)[C@H](C)CO
InChI	InChI	1.03	InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
InChIKey	InChI	1.03	GCKVAOQLUKFJOV-BVZMXYCPSA-N

Related Resource References

Resource Name	Reference
PubChem	137348136

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