Structural Complex
Chemical ID: OQY
IUPAC Name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H](CCCCc1ccccc1)Cc1ccccc1)O[C@H]1CO[C@H]2OCC[C@H]21
InChI: InChI=1S/C25H31NO4/c27-25(30-23-18-29-24-22(23)15-16-28-24)26-21(17-20-12-5-2-6-13-20)14-8-7-11-19-9-3-1-4-10-19/h1-6,9-10,12-13,21-24H,7-8,11,14-18H2,(H,26,27)/t21-,22+,23+,24-/m1/s1
InChI Key: BAFRHPNQVCIMPV-NAVOZUGXSA-N
Physiochemical Descriptor:
Formula: C33 H45 N3 O8
Molecular weight: 611.726
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 4
Rotatable Bonds: 14
Heavy Atoms: 44
Systematic name
Program Version Descriptor
ACDLabs 12.01 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 methyl ~{N}-[(2~{S})-1-[[(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]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c1(ccccc1)CC(C(CC(NC(OC2C3C(OC2)OCC3)=O)Cc4ccccc4)O)NC(=O)C(C(C)(C)C)NC(OC)=O
InChI InChI 1.03 InChI=1S/C33H45N3O8/c1-33(2,3)28(36-31(39)41-4)29(38)35-25(18-22-13-9-6-10-14-22)26(37)19-23(17-21-11-7-5-8-12-21)34-32(40)44-27-20-43-30-24(27)15-16-42-30/h5-14,23-28,30,37H,15-20H2,1-4H3,(H,34,40)(H,35,38)(H,36,39)/t23-,24-,25-,26-,27-,28+,30+/m0/s1
InChIKey InChI 1.03 GYVMEIFMNCTCMZ-LGDXJAAOSA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)C(C)(C)C
SMILES CACTVS 3.385 COC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](O)C[CH](Cc2ccccc2)NC(=O)O[CH]3CO[CH]4OCC[CH]34)C(C)(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](Cc2ccccc2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)NC(=O)OC
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(CC(Cc2ccccc2)NC(=O)OC3COC4C3CCO4)O)NC(=O)OC
Chemical Database Mapping
Database Reference ID
PubChem 146672957
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