4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid

C35H37Cl2F2N3O4 — CID 56602807

IUPAC4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
SMILESCCCCN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C35H37Cl2F2N3O4/c1-6-7-15-42-28(18-34(2,3)4)35(19-40,24-14-11-20(36)16-26(24)38)29(23-9-8-10-25(37)30(23)39)31(42)32(43)41-21-12-13-22(33(44)45)27(17-21)46-5/h8-14,16-17,28-29,31H,6-7,15,18H2,1-5H3,(H,41,43)(H,44,45)/t28-,29-,31+,35-/m0/s1
InChIKeyXQLPTMQQPPEUMJ-JNHBBQSGSA-N
MW672.60 g/mol
LogP8.45
Rot. Bonds10

About 4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid

4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid (PubChem CID 56602807) has the molecular formula C35H37Cl2F2N3O4 and a molecular weight of 672.60 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
PubChem CID56602807
Molecular FormulaC35H37Cl2F2N3O4
Molecular Weight672.60 g/mol
Exact Mass671.21
IUPAC Name4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
SMILESCCCCN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C35H37Cl2F2N3O4/c1-6-7-15-42-28(18-34(2,3)4)35(19-40,24-14-11-20(36)16-26(24)38)29(23-9-8-10-25(37)30(23)39)31(42)32(43)41-21-12-13-22(33(44)45)27(17-21)46-5/h8-14,16-17,28-29,31H,6-7,15,18H2,1-5H3,(H,41,43)(H,44,45)/t28-,29-,31+,35-/m0/s1
InChIKeyXQLPTMQQPPEUMJ-JNHBBQSGSA-N
XLogP8.45
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.60
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid (CID 56602807) is 4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid is CCCCN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)c(OC)c1.
What is the InChIKey of 4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
The InChIKey is XQLPTMQQPPEUMJ-JNHBBQSGSA-N. The full InChI is InChI=1S/C35H37Cl2F2N3O4/c1-6-7-15-42-28(18-34(2,3)4)35(19-40,24-14-11-20(36)16-26(24)38)29(23-9-8-10-25(37)30(23)39)31(42)32(43)41-21-12-13-22(33(44)45)27(17-21)46-5/h8-14,16-17,28-29,31H,6-7,15,18H2,1-5H3,(H,41,43)(H,44,45)/t28-,29-,31+,35-/m0/s1.
What are the key properties of 4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid has a molecular weight of 672.60 g/mol, XLogP of 8.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R,5S)-1-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 56602807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).