(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

C32H29Cl2F2N3O6 — CID 67124002

IUPAC(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
SMILESCCOc1ccccc1C(=O)N1[C@@H](C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)OCC(O)CC(N)=O
InChIInChI=1S/C32H29Cl2F2N3O6/c1-3-44-25-10-5-4-7-20(25)30(42)39-17(2)32(16-37,22-12-11-18(33)13-24(22)35)27(21-8-6-9-23(34)28(21)36)29(39)31(43)45-15-19(40)14-26(38)41/h4-13,17,19,27,29,40H,3,14-15H2,1-2H3,(H2,38,41)/t17-,19?,27-,29+,32+/m0/s1
InChIKeyDFSNAFSRKFNCFC-KSCVJIHGSA-N
MW660.50 g/mol
LogP4.91
Rot. Bonds10

About (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

(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 (PubChem CID 67124002) has the molecular formula C32H29Cl2F2N3O6 and a molecular weight of 660.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67124002
Molecular FormulaC32H29Cl2F2N3O6
Molecular Weight660.50 g/mol
Exact Mass659.14
IUPAC Name(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
SMILESCCOc1ccccc1C(=O)N1[C@@H](C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)OCC(O)CC(N)=O
InChIInChI=1S/C32H29Cl2F2N3O6/c1-3-44-25-10-5-4-7-20(25)30(42)39-17(2)32(16-37,22-12-11-18(33)13-24(22)35)27(21-8-6-9-23(34)28(21)36)29(39)31(43)45-15-19(40)14-26(38)41/h4-13,17,19,27,29,40H,3,14-15H2,1-2H3,(H2,38,41)/t17-,19?,27-,29+,32+/m0/s1
InChIKeyDFSNAFSRKFNCFC-KSCVJIHGSA-N
XLogP4.91
TPSA142.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.50
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

rac-4-{2-[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-2-ethoxy-benzoic acid
CID 51355011
Rac-4-({[(2r,3s,4r,5s)-4-(4-chloro-2-fluoro-phenyl)-3-(3-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carbonyl]-amino}-methyl)-2-methoxy-benzoic acid
CID 53357093
4-[[[(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-methoxybenzoic acid
CID 53357368
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(2-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide
CID 56603183
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-1-(3-ethoxybenzoyl)-5-methylpyrrolidine-2-carboxamide
CID 56603240
rac-4-{2-[(2S,3S,4S)-2-(3-chloro-2-fluoro-phenyl)-3-(4-chloro-2-fluoro-phenyl)-3-cyano-4-(2,2-dimethyl-propyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-2-ethoxy-benzoic acid ethyl ester
CID 67095469
(4-amino-2-hydroxy-4-oxobutyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxylate
CID 67123960
(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-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 67124058
[(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
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (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-carboxylate
CID 67296785
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 67296789

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccccc1C(=O)N1[C@@H](C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)OCC(O)CC(N)=O.
What is the InChIKey of (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?
The InChIKey is DFSNAFSRKFNCFC-KSCVJIHGSA-N. The full InChI is InChI=1S/C32H29Cl2F2N3O6/c1-3-44-25-10-5-4-7-20(25)30(42)39-17(2)32(16-37,22-12-11-18(33)13-24(22)35)27(21-8-6-9-23(34)28(21)36)29(39)31(43)45-15-19(40)14-26(38)41/h4-13,17,19,27,29,40H,3,14-15H2,1-2H3,(H2,38,41)/t17-,19?,27-,29+,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 660.50 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67124002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).