Structural Complex
Chemical ID: YAU
IUPAC Name: N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1ccccc1)Nc1cccc([C@@H]2CCN(C(=O)CCCc3ccccc3)C2)c1
InChI: InChI=1S/C28H30N2O2/c31-27(19-23-11-5-2-6-12-23)29-26-15-8-14-24(20-26)25-17-18-30(21-25)28(32)16-7-13-22-9-3-1-4-10-22/h1-6,8-12,14-15,20,25H,7,13,16-19,21H2,(H,29,31)/t25-/m1/s1
InChI Key: UMBQCSLFOOJVDR-RUZDIDTESA-N
Physiochemical Descriptor:
Formula: C29 H29 Cl2 F N2 O4
Molecular weight: 559.456
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 3
Rotatable Bonds: 11
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-{2-chloro-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-hydroxybutanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl}-2-(4-fluorophenyl)acetamide
OpenEye OEToolkits 1.7.6 N-[2-chloranyl-5-[(3S,4R)-1-[(3R)-4-(4-chlorophenyl)-3-oxidanyl-butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]phenyl]-2-(4-fluorophenyl)ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(N3CC(c2ccc(Cl)c(NC(=O)Cc1ccc(F)cc1)c2)C(CO)C3)CC(O)Cc4ccc(Cl)cc4
InChI InChI 1.03 InChI=1S/C29H29Cl2FN2O4/c30-22-6-1-18(2-7-22)11-24(36)14-29(38)34-15-21(17-35)25(16-34)20-5-10-26(31)27(13-20)33-28(37)12-19-3-8-23(32)9-4-19/h1-10,13,21,24-25,35-36H,11-12,14-17H2,(H,33,37)/t21-,24-,25-/m1/s1
InChIKey InChI 1.03 LMARVLAZWJAMGJ-NQHRYMMQSA-N
SMILES_CANONICAL CACTVS 3.385 OC[C@H]1CN(C[C@@H]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C(=O)C[C@H](O)Cc4ccc(Cl)cc4
SMILES CACTVS 3.385 OC[CH]1CN(C[CH]1c2ccc(Cl)c(NC(=O)Cc3ccc(F)cc3)c2)C(=O)C[CH](O)Cc4ccc(Cl)cc4
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 c1cc(ccc1C[C@H](CC(=O)N2C[C@@H]([C@H](C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)O)Cl
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CC(CC(=O)N2CC(C(C2)c3ccc(c(c3)NC(=O)Cc4ccc(cc4)F)Cl)CO)O)Cl
Chemical Database Mapping
Database Reference ID
PubChem 119057260
ZINC ZINC000263620710
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