C60

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Summary

Name:[[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL]-CARBONYL-HISTIDYL]-AMINO-[CYCLOHEXYLMETHYL]-[2-HYDROXY-4-ISOPROPYL]-PENTAN-5-OIC ACID BUTYLAMIDE
Formula:C39 H63 N5 O6 S
Formal charge:0
Molecular weight:730.012 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits1.7.6N-butyl-5-[[2-[[2-(tert-butylsulfonylmethyl)-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-oxidanyl-2-propan-2-yl-hexanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35+/m1/s1
InChIKeyInChI1.03GGKXIITZBSPCQP-IZIWAXSGSA-N
SMILES_CANONICALCACTVS3.370CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C
SMILESCACTVS3.370CCCCNC(=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCCNC(=O)C(CC(C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)CS(=O)(=O)C(C)(C)C)O)C(C)C
SMILESOpenEye OEToolkits1.7.6CCCCNC(=O)C(CC(C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)CS(=O)(=O)C(C)(C)C)O)C(C)C