[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate

C31H35Cl2F2N3O5 — CID 67302723

IUPAC[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C31H35Cl2F2N3O5/c1-30(2,17-8-10-42-11-9-17)14-24-31(16-36,21-7-6-18(32)12-23(21)34)26(20-4-3-5-22(33)27(20)35)28(38-24)29(41)43-15-19(39)13-25(37)40/h3-7,12,17,19,24,26,28,38-39H,8-11,13-15H2,1-2H3,(H2,37,40)/t19-,24-,26-,28+,31-/m0/s1
InChIKeyZKJQCDGOSMJABL-ZDXXSAJZSA-N
MW638.54 g/mol
LogP4.78
Rot. Bonds10

About [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate (PubChem CID 67302723) has the molecular formula C31H35Cl2F2N3O5 and a molecular weight of 638.54 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate
PubChem CID67302723
Molecular FormulaC31H35Cl2F2N3O5
Molecular Weight638.54 g/mol
Exact Mass637.19
IUPAC Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C1CCOCC1
InChIInChI=1S/C31H35Cl2F2N3O5/c1-30(2,17-8-10-42-11-9-17)14-24-31(16-36,21-7-6-18(32)12-23(21)34)26(20-4-3-5-22(33)27(20)35)28(38-24)29(41)43-15-19(39)13-25(37)40/h3-7,12,17,19,24,26,28,38-39H,8-11,13-15H2,1-2H3,(H2,37,40)/t19-,24-,26-,28+,31-/m0/s1
InChIKeyZKJQCDGOSMJABL-ZDXXSAJZSA-N
XLogP4.78
TPSA134.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.54
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
CID 67297099
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylate
CID 67297052
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-cyclopropyl-2-methylpropyl)-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
CID 59249450
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 67296924
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid
CID 70941690
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
CID 68617643
[1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate
CID 151854621
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
CID 67296927
(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate
CID 87344789

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate (CID 67302723) is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate is CC(C)(C[C@@H]1N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C1CCOCC1.
What is the InChIKey of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate?
The InChIKey is ZKJQCDGOSMJABL-ZDXXSAJZSA-N. The full InChI is InChI=1S/C31H35Cl2F2N3O5/c1-30(2,17-8-10-42-11-9-17)14-24-31(16-36,21-7-6-18(32)12-23(21)34)26(20-4-3-5-22(33)27(20)35)28(38-24)29(41)43-15-19(39)13-25(37)40/h3-7,12,17,19,24,26,28,38-39H,8-11,13-15H2,1-2H3,(H2,37,40)/t19-,24-,26-,28+,31-/m0/s1.
What are the key properties of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate?
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate has a molecular weight of 638.54 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(oxan-4-yl)propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67302723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).