7AW

N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide

Created: 2013-05-06
Last modified:  2013-06-19

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Chemical Details

Formal Charge0
Atom Count93
Chiral Atom Count3
Bond Count95
Aromatic Bond Count16
2D diagram of 7AW
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Chemical Component Summary

NameN~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide
Systematic Name (OpenEye OEToolkits)1,3-thiazol-5-ylmethyl N-[(4S,7R)-7-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-8-phenyl-octan-4-yl]carbamate
FormulaC33 H48 N6 O4 S2
Molecular Weight656.902
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OCc1scnc1)NC(CCC)CCC(NC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C)Cc3ccccc3
SMILESCACTVS3.370CCC[CH](CC[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3scnc3
SMILESOpenEye OEToolkits1.7.6CCCC(CCC(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C)NC(=O)OCc3cncs3
Canonical SMILESCACTVS3.370 CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3scnc3
Canonical SMILESOpenEye OEToolkits1.7.6 CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc2csc(n2)C(C)C)NC(=O)OCc3cncs3
InChIInChI1.03 InChI=1S/C33H48N6O4S2/c1-7-11-25(37-33(42)43-19-28-17-34-21-45-28)14-15-26(16-24-12-9-8-10-13-24)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1
InChIKeyInChI1.03 SMWGYCRIYRMWHW-HFASVGIHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3114717
PubChem 59721405
ChEMBL CHEMBL3114717