[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

C28H32Cl2FN3O5 — CID 67296776

IUPAC[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCOc1cc(Cl)ccc1[C@@]1(C#N)[C@H](CC(C)(C)C)N[C@H](C(=O)OC[C@@H](O)CC(N)=O)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C28H32Cl2FN3O5/c1-27(2,3)12-21-28(14-32,18-9-8-15(29)10-20(18)38-4)23(17-6-5-7-19(30)24(17)31)25(34-21)26(37)39-13-16(35)11-22(33)36/h5-10,16,21,23,25,34-35H,11-13H2,1-4H3,(H2,33,36)/t16-,21-,23-,25-,28-/m0/s1
InChIKeyJXFSIJQOGSMLQY-XSDUIVIBSA-N
MW580.48 g/mol
LogP4.24
Rot. Bonds9

About [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 67296776) has the molecular formula C28H32Cl2FN3O5 and a molecular weight of 580.48 g/mol. Its IUPAC name is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID67296776
Molecular FormulaC28H32Cl2FN3O5
Molecular Weight580.48 g/mol
Exact Mass579.17
IUPAC Name[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCOc1cc(Cl)ccc1[C@@]1(C#N)[C@H](CC(C)(C)C)N[C@H](C(=O)OC[C@@H](O)CC(N)=O)[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C28H32Cl2FN3O5/c1-27(2,3)12-21-28(14-32,18-9-8-15(29)10-20(18)38-4)23(17-6-5-7-19(30)24(17)31)25(34-21)26(37)39-13-16(35)11-22(33)36/h5-10,16,21,23,25,34-35H,11-13H2,1-4H3,(H2,33,36)/t16-,21-,23-,25-,28-/m0/s1
InChIKeyJXFSIJQOGSMLQY-XSDUIVIBSA-N
XLogP4.24
TPSA134.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.48
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 45138199
(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 45138354
tert-butyl (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249301
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249394
(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249482
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249501
tert-butyl (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249525
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid
CID 59249560
(2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-[5-chloro-2-(2-hydroxyethoxy)phenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249664
(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate
CID 67123972
(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-1-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxylate
CID 67124002
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3R,4R,5S)-4-(4-chloro-2,5-difluorophenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296711

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 67296776) is [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is COc1cc(Cl)ccc1[C@@]1(C#N)[C@H](CC(C)(C)C)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] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is JXFSIJQOGSMLQY-XSDUIVIBSA-N. The full InChI is InChI=1S/C28H32Cl2FN3O5/c1-27(2,3)12-21-28(14-32,18-9-8-15(29)10-20(18)38-4)23(17-6-5-7-19(30)24(17)31)25(34-21)26(37)39-13-16(35)11-22(33)36/h5-10,16,21,23,25,34-35H,11-13H2,1-4H3,(H2,33,36)/t16-,21-,23-,25-,28-/m0/s1.
What are the key properties of [(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 580.48 g/mol, XLogP of 4.24, 9 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] (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67296776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).