OP7

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Summary

Name:methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
Formula:C34 H45 N3 O8
Formal charge:0
Molecular weight:623.736 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
OpenEye OEToolkits2.0.7methyl ~{N}-[(1~{S})-2-[[(2~{S},3~{S},5~{S})-5-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-oxidanyl-1,6-diphenyl-hexan-2-yl]amino]-1-cyclopentyl-2-oxidanylidene-ethyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c5c(CC(C(CC(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)NC(C(C4CCCC4)NC(OC)=O)=O)cccc5
InChIInChI1.03InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)36-27(19-23-12-6-3-7-13-23)28(38)20-25(18-22-10-4-2-5-11-22)35-34(41)45-29-21-44-32-26(29)16-17-43-32/h2-7,10-13,24-30,32,38H,8-9,14-21H2,1H3,(H,35,41)(H,36,39)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1
InChIKeyInChI1.03ZRLPHWQOZNLOMW-NNDBWJOKSA-N
SMILES_CANONICALCACTVS3.385COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45
SMILESCACTVS3.385COC(=O)N[CH](C1CCCC1)C(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45
SMILES_CANONICALOpenEye OEToolkits2.0.7COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
SMILESOpenEye OEToolkits2.0.7COC(=O)NC(C1CCCC1)C(=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O