Structural Complex
Chemical ID: OR1
IUPAC Name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(COc1ccccc1)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)Cc1ccccc1
InChI: InChI=1S/C33H38N2O6/c36-31(23-39-28-14-8-3-9-15-28)34-26(20-24-10-4-1-5-11-24)16-17-27(21-25-12-6-2-7-13-25)35-33(37)41-30-22-40-32-29(30)18-19-38-32/h1-15,26-27,29-30,32H,16-23H2,(H,34,36)(H,35,37)/t26-,27-,29+,30+,32-/m1/s1
InChI Key: HOABRUSIHNKQCQ-HMWRUKHHSA-N
Physiochemical Descriptor:
Formula: C35 H42 N2 O7
Molecular weight: 602.717
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 3
Rotatable Bonds: 16
Heavy Atoms: 44
Systematic name
Program Version Descriptor
ACDLabs 12.01 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 [(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl] ~{N}-[(2~{S},4~{S},5~{S})-5-[2-(2,6-dimethylphenoxy)ethanoylamino]-4-oxidanyl-1,6-diphenyl-hexan-2-yl]carbamate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 C(C(C(CC(NC(OC1C2C(OC1)OCC2)=O)Cc3ccccc3)O)NC(=O)COc4c(cccc4C)C)c5ccccc5
InChI InChI 1.03 InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)37-29(19-26-14-7-4-8-15-26)30(38)20-27(18-25-12-5-3-6-13-25)36-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28-,29-,30-,31-,34+/m0/s1
InChIKey InChI 1.03 GRHZLQBPAJAHDM-SPRQWYLLSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45
SMILES CACTVS 3.385 Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)C
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CC(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O)C
Chemical Database Mapping
Database Reference ID
PubChem 5742969
ZINC ZINC000003930784
Feedback Form
Name
Email
Institute
Feedback