Structural Complex
Chemical ID: 77F
IUPAC Name: N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(N[C@H](CCN(CC1CCCCC1)S(=O)(=O)c1ccccc1)Cc1ccccc1)c1ccccc1
InChI: InChI=1S/C30H36N2O3S/c33-30(27-17-9-3-10-18-27)31-28(23-25-13-5-1-6-14-25)21-22-32(24-26-15-7-2-8-16-26)36(34,35)29-19-11-4-12-20-29/h1,3-6,9-14,17-20,26,28H,2,7-8,15-16,21-24H2,(H,31,33)/t28-/m1/s1
InChI Key: CYIQFMHTRSPVQG-MUUNZHRXSA-N
Physiochemical Descriptor:
Formula: C31 H38 N2 O6 S
Molecular weight: 566.708
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 3
Rotatable Bonds: 15
Heavy Atoms: 40
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide
OpenEye OEToolkits 1.7.2 N-[(2S,3R)-4-[cyclohexylmethyl-(4-methoxyphenyl)sulfonyl-amino]-3-oxidanyl-1-phenyl-butan-2-yl]-3-oxidanyl-benzamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(S(=O)(=O)c3ccc(OC)cc3)CC4CCCCC4
InChI InChI 1.03 InChI=1S/C31H38N2O6S/c1-39-27-15-17-28(18-16-27)40(37,38)33(21-24-11-6-3-7-12-24)22-30(35)29(19-23-9-4-2-5-10-23)32-31(36)25-13-8-14-26(34)20-25/h2,4-5,8-10,13-18,20,24,29-30,34-35H,3,6-7,11-12,19,21-22H2,1H3,(H,32,36)/t29-,30+/m0/s1
InChIKey InChI 1.03 SYWUYTFGNQDWGW-XZWHSSHBSA-N
SMILES_CANONICAL CACTVS 3.370 COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4
SMILES CACTVS 3.370 COc1ccc(cc1)[S](=O)(=O)N(CC2CCCCC2)C[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)c4
SMILES_CANONICAL OpenEye OEToolkits 1.7.2 COc1ccc(cc1)S(=O)(=O)[N@@](CC2CCCCC2)C[C@H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4)O)O
SMILES OpenEye OEToolkits 1.7.2 COc1ccc(cc1)S(=O)(=O)N(CC2CCCCC2)CC(C(Cc3ccccc3)NC(=O)c4cccc(c4)O)O
Chemical Database Mapping
Database Reference ID
PubChem 56973522
ZINC ZINC000096174942
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