632

2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE

Created:	2005-06-03
Last modified:	2024-09-27

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1 entries where 632 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	1
Bond Count	66
Aromatic Bond Count	11

2D diagram of 632

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Chemical Component Summary
Name	2-(5-BENZYLAMINO-2-METHYLSULFANYL-6-OXO-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
Systematic Name (OpenEye OEToolkits)	N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-methylsulfanyl-6-oxo-5-(phenylmethylamino)pyrimidin-1-yl]ethanamide
Formula	C₂₃ H₂₈ N₈ O₃ S₂
Molecular Weight	528.65
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1nccs1)C(NC(=O)CN3C(SC)=NC=C(NCc2ccccc2)C3=O)CCCNC(=[N@H])N
SMILES	CACTVS	3.341	CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3
Canonical SMILES	CACTVS	3.341	CSC1=NC=C(NCc2ccccc2)C(=O)N1CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=O)C(=CN=C2SC)NCc3ccccc3
InChI	InChI	1.03	InChI=1S/C23H28N8O3S2/c1-35-23-29-13-17(28-12-15-6-3-2-4-7-15)21(34)31(23)14-18(32)30-16(8-5-9-27-22(24)25)19(33)20-26-10-11-36-20/h2-4,6-7,10-11,13,16,28H,5,8-9,12,14H2,1H3,(H,30,32)(H4,24,25,27)/t16-/m0/s1
InChIKey	InChI	1.03	NSVPIISNZVMCCY-INIZCTEOSA-N

Related Resource References

Resource Name	Reference
PubChem	6857697

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