Structural Complex
Chemical ID: OQ7
IUPAC Name: methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CC1CCCC1)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)Cc1ccccc1
InChI: InChI=1S/C32H42N2O5/c35-30(21-25-13-7-8-14-25)33-26(19-23-9-3-1-4-10-23)15-16-27(20-24-11-5-2-6-12-24)34-32(36)39-29-22-38-31-28(29)17-18-37-31/h1-6,9-12,25-29,31H,7-8,13-22H2,(H,33,35)(H,34,36)/t26-,27-,28+,29+,31-/m1/s1
InChI Key: XSYUBKYETQVINA-JTODZQAJSA-N
Physiochemical Descriptor:
Formula: C34 H45 N3 O8
Molecular weight: 623.736
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 4
Rotatable Bonds: 15
Heavy Atoms: 45
Systematic name
Program Version Descriptor
ACDLabs 12.01 methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
OpenEye OEToolkits 2.0.7 methyl ~{N}-[(1~{S})-2-[[(2~{S},4~{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]-4-oxidanyl-1,6-diphenyl-hexan-2-yl]amino]-1-cyclopentyl-2-oxidanylidene-ethyl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C2C1C(COC1OC2)OC(=O)NC(Cc3ccccc3)C(CC(Cc4ccccc4)NC(C(C5CCCC5)NC(OC)=O)=O)O
InChI InChI 1.03 InChI=1S/C34H45N3O8/c1-42-33(40)37-30(24-14-8-9-15-24)31(39)35-25(18-22-10-4-2-5-11-22)20-28(38)27(19-23-12-6-3-7-13-23)36-34(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,35,39)(H,36,41)(H,37,40)/t25-,26-,27-,28-,29-,30-,32+/m0/s1
InChIKey InChI 1.03 PFQCUMURCZHTBY-NNDBWJOKSA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)Cc5ccccc5
SMILES CACTVS 3.385 COC(=O)N[CH](C1CCCC1)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)Cc5ccccc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 COC(=O)N[C@@H](C1CCCC1)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
SMILES OpenEye OEToolkits 2.0.7 COC(=O)NC(C1CCCC1)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O
Chemical Database Mapping
Database Reference ID
PubChem 146672951
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