(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

C31H27Cl2F2N3O5 — CID 67123960

IUPAC(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
SMILESCc1ccccc1C(=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/C31H27Cl2F2N3O5/c1-16-6-3-4-7-20(16)29(41)38-17(2)31(15-36,22-11-10-18(32)12-24(22)34)26(21-8-5-9-23(33)27(21)35)28(38)30(42)43-14-19(39)13-25(37)40/h3-12,17,19,26,28,39H,13-14H2,1-2H3,(H2,37,40)/t17-,19?,26-,28+,31+/m0/s1
InChIKeyJNOWONCTDWIGMO-DIPUJJBCSA-N
MW630.48 g/mol
LogP4.82
Rot. Bonds8

About (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

(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 (PubChem CID 67123960) has the molecular formula C31H27Cl2F2N3O5 and a molecular weight of 630.48 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-5-methyl-1-(2-methylbenzoyl)pyrrolidine-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-5-methyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxylate
PubChem CID67123960
Molecular FormulaC31H27Cl2F2N3O5
Molecular Weight630.48 g/mol
Exact Mass629.13
IUPAC Name(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
SMILESCc1ccccc1C(=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/C31H27Cl2F2N3O5/c1-16-6-3-4-7-20(16)29(41)38-17(2)31(15-36,22-11-10-18(32)12-24(22)34)26(21-8-5-9-23(33)27(21)35)28(38)30(42)43-14-19(39)13-25(37)40/h3-12,17,19,26,28,39H,13-14H2,1-2H3,(H2,37,40)/t17-,19?,26-,28+,31+/m0/s1
InChIKeyJNOWONCTDWIGMO-DIPUJJBCSA-N
XLogP4.82
TPSA133.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxamide
CID 56603241
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-(3,4-dihydroxybutyl)-5-methyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxamide
CID 56603302
(2R,3S,4R,5S)-1-[2-amino-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylic acid
CID 66666175
(2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(3-hydroxy-2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 66668220
(2R,3S,4R,5S)-1-[2-amino-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(4-hydroxy-2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
CID 66668656
(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-propanoylpyrrolidine-2-carboxylate
CID 67123841
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (1R,2S,3R,8aS)-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-1-cyano-7,7-dimethyl-2,3,5,6,8,8a-hexahydroindolizine-3-carboxylate
CID 67123885
(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
(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] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohexylethyl)pyrrolidine-2-carboxylate
CID 67296623
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclohex-3-en-1-yl-2-hydroxyethyl)pyrrolidine-2-carboxylate
CID 67296645

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-5-methyl-1-(2-methylbenzoyl)pyrrolidine-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-5-methyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxylate (CID 67123960) is (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.
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-5-methyl-1-(2-methylbenzoyl)pyrrolidine-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-5-methyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxylate is Cc1ccccc1C(=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-5-methyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is JNOWONCTDWIGMO-DIPUJJBCSA-N. The full InChI is InChI=1S/C31H27Cl2F2N3O5/c1-16-6-3-4-7-20(16)29(41)38-17(2)31(15-36,22-11-10-18(32)12-24(22)34)26(21-8-5-9-23(33)27(21)35)28(38)30(42)43-14-19(39)13-25(37)40/h3-12,17,19,26,28,39H,13-14H2,1-2H3,(H2,37,40)/t17-,19?,26-,28+,31+/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-5-methyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxylate?
(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 has a molecular weight of 630.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-5-methyl-1-(2-methylbenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67123960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).