682

N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE

Created:	2006-01-10
Last modified:	2024-09-27

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1 entries where 682 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	3
Bond Count	53
Aromatic Bond Count	5

2D diagram of 682

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Chemical Component Summary
Name	N~2~-(AMINOCARBONYL)-N~1~-{4-{[AMINO(IMINO)METHYL]AMINO}-1-[HYDROXY(1,3-THIAZOL-2-YL)METHYL]BUTYL}VALINAMIDE
Systematic Name (OpenEye OEToolkits)	(2S)-2-(aminocarbonylamino)-N-[(1S,2S)-5-carbamimidamido-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-methyl-butanamide
Formula	C₁₅ H₂₇ N₇ O₃ S
Molecular Weight	385.485
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N)NC(C(=O)NC(C(O)c1nccs1)CCCNC(=[N@H])N)C(C)C
SMILES	CACTVS	3.341	CC(C)[CH](NC(N)=O)C(=O)N[CH](CCCNC(N)=N)[CH](O)c1sccn1
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(N)NCCCC(C(c1nccs1)O)NC(=O)C(C(C)C)NC(=O)N
Canonical SMILES	CACTVS	3.341	CC(C)[C@H](NC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c1sccn1
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C(\N)/NCCC[C@@H]([C@@H](c1nccs1)O)NC(=O)[C@H](C(C)C)NC(=O)N
InChI	InChI	1.03	InChI=1S/C15H27N7O3S/c1-8(2)10(22-15(18)25)12(24)21-9(4-3-5-20-14(16)17)11(23)13-19-6-7-26-13/h6-11,23H,3-5H2,1-2H3,(H,21,24)(H4,16,17,20)(H3,18,22,25)/t9-,10-,11-/m0/s1
InChIKey	InChI	1.03	WOLWXHDYZAKRKB-DCAQKATOSA-N

Related Resource References

Resource Name	Reference
PubChem	6857698

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