1RD

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

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

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count1
Bond Count72
Aromatic Bond Count10
2D diagram of 1RD
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Chemical Component Summary

NameN~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide
Systematic Name (OpenEye OEToolkits)1,3-thiazol-5-ylmethyl N-[4-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]butyl]carbamate
FormulaC23 H36 N6 O4 S2
Molecular Weight524.7
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OCc1scnc1)NCCCCNC(=O)C(NC(=O)N(Cc2nc(sc2)C(C)C)C)C(C)C
SMILESCACTVS3.370CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc2scnc2
SMILESOpenEye OEToolkits1.7.6CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NCCCCNC(=O)OCc2cncs2
Canonical SMILESCACTVS3.370 CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc2scnc2
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)NCCCCNC(=O)OCc2cncs2
InChIInChI1.03 InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1
InChIKeyInChI1.03 OWSUPSVMUSHQHC-IBGZPJMESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3114723
PubChem 71571541
ChEMBL CHEMBL3114723