[(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

C29H32Cl2FN3O4 — CID 67296924

IUPAC[(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
SMILESN#C[C@]1(c2ccc(Cl)cc2)[C@H](CC2CCCCC2)N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H32Cl2FN3O4/c30-19-11-9-18(10-12-19)29(16-33)23(13-17-5-2-1-3-6-17)35-27(28(38)39-15-20(36)14-24(34)37)25(29)21-7-4-8-22(31)26(21)32/h4,7-12,17,20,23,25,27,35-36H,1-3,5-6,13-15H2,(H2,34,37)/t20-,23-,25-,27+,29-/m0/s1
InChIKeyQLKCYIWAQYRSRT-CMSFXMSISA-N
MW576.50 g/mol
LogP4.77
Rot. Bonds9

About [(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

[(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 (PubChem CID 67296924) has the molecular formula C29H32Cl2FN3O4 and a molecular weight of 576.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67296924
Molecular FormulaC29H32Cl2FN3O4
Molecular Weight576.50 g/mol
Exact Mass575.18
IUPAC Name[(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
SMILESN#C[C@]1(c2ccc(Cl)cc2)[C@H](CC2CCCCC2)N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C29H32Cl2FN3O4/c30-19-11-9-18(10-12-19)29(16-33)23(13-17-5-2-1-3-6-17)35-27(28(38)39-15-20(36)14-24(34)37)25(29)21-7-4-8-22(31)26(21)32/h4,7-12,17,20,23,25,27,35-36H,1-3,5-6,13-15H2,(H2,34,37)/t20-,23-,25-,27+,29-/m0/s1
InChIKeyQLKCYIWAQYRSRT-CMSFXMSISA-N
XLogP4.77
TPSA125.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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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
3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylic acid
CID 67367508
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(cyclopentylmethyl)pyrrolidine-2-carboxylic acid
CID 59249480
[(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
[(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
(3-amino-2,2-dimethyl-3-oxopropyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296959
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-(cyclopropylmethoxy)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249339
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid
CID 68619063
3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640350
tert-butyl (2R,3S,4R,5S)-4-(4-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249451
(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate
CID 87344672
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296858

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-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)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-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylate (CID 67296924) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is N#C[C@]1(c2ccc(Cl)cc2)[C@H](CC2CCCCC2)N[C@@H](C(=O)OC[C@@H](O)CC(N)=O)[C@@H]1c1cccc(Cl)c1F.
What is the InChIKey of [(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?
The InChIKey is QLKCYIWAQYRSRT-CMSFXMSISA-N. The full InChI is InChI=1S/C29H32Cl2FN3O4/c30-19-11-9-18(10-12-19)29(16-33)23(13-17-5-2-1-3-6-17)35-27(28(38)39-15-20(36)14-24(34)37)25(29)21-7-4-8-22(31)26(21)32/h4,7-12,17,20,23,25,27,35-36H,1-3,5-6,13-15H2,(H2,34,37)/t20-,23-,25-,27+,29-/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-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylate?
[(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 has a molecular weight of 576.50 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-chlorophenyl)-4-cyano-5-(cyclohexylmethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67296924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).