4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid

C31H29Cl2F2N3O4 — CID 53357488

IUPAC4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)c(O)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)13-24-31(15-36,20-10-8-17(32)12-22(20)34)25(19-5-4-6-21(33)26(19)35)27(38-24)28(40)37-14-16-7-9-18(29(41)42)23(39)11-16/h4-12,24-25,27,38-39H,13-14H2,1-3H3,(H,37,40)(H,41,42)/t24-,25-,27+,31-/m0/s1
InChIKeyBWVPCNMCEGZKLQ-LJQIRTBHSA-N
MW616.49 g/mol
LogP6.31
Rot. Bonds7

About 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid

4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid (PubChem CID 53357488) has the molecular formula C31H29Cl2F2N3O4 and a molecular weight of 616.49 g/mol. Its IUPAC name is 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid
PubChem CID53357488
Molecular FormulaC31H29Cl2F2N3O4
Molecular Weight616.49 g/mol
Exact Mass615.15
IUPAC Name4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)c(O)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)13-24-31(15-36,20-10-8-17(32)12-22(20)34)25(19-5-4-6-21(33)26(19)35)27(38-24)28(40)37-14-16-7-9-18(29(41)42)23(39)11-16/h4-12,24-25,27,38-39H,13-14H2,1-3H3,(H,37,40)(H,41,42)/t24-,25-,27+,31-/m0/s1
InChIKeyBWVPCNMCEGZKLQ-LJQIRTBHSA-N
XLogP6.31
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.49
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

4-[[[(2R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-methylpyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoic acid
CID 129059724
(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
methane;methyl 5-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate
CID 157101387
2-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid
CID 59249266
4-[[(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
CID 143958773
3-[[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 148936526
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[[4-(1-hydroxy-2-oxo-2-phenylethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 129048255
4-[[(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-ethoxybenzoic acid
CID 129059728
N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249410

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid (CID 53357488) is 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCc2ccc(C(=O)O)c(O)c2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid?
The InChIKey is BWVPCNMCEGZKLQ-LJQIRTBHSA-N. The full InChI is InChI=1S/C31H29Cl2F2N3O4/c1-30(2,3)13-24-31(15-36,20-10-8-17(32)12-22(20)34)25(19-5-4-6-21(33)26(19)35)27(38-24)28(40)37-14-16-7-9-18(29(41)42)23(39)11-16/h4-12,24-25,27,38-39H,13-14H2,1-3H3,(H,37,40)(H,41,42)/t24-,25-,27+,31-/m0/s1.
What are the key properties of 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid?
4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid has a molecular weight of 616.49 g/mol, XLogP of 6.31, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 53357488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).