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

C32H31Cl2F2N3O4 — CID 66666972

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

methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate (PubChem CID 66666972) has the molecular formula C32H31Cl2F2N3O4 and a molecular weight of 630.52 g/mol. Its IUPAC name is methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate
• PubChem CID: 66666972
• Molecular Formula: C32H31Cl2F2N3O4
• Molecular Weight: 630.52 g/mol
• Exact Mass: 629.17
• IUPAC Name: methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate
• SMILES: COC(=O)c1ccc(C(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1N
• InChI: InChI=1S/C32H31Cl2F2N3O4/c1-31(2,3)14-23-32(15-37,20-12-9-16(33)13-22(20)35)24(17-7-6-8-21(34)25(17)36)27(39-23)28(40)19-11-10-18(30(41)43-5)26(38)29(19)42-4/h6-13,23-24,27,39H,14,38H2,1-5H3/t23-,24-,27+,32-/m0/s1
• InChIKey: MTKAQFCKQCRQAI-MBFNFENZSA-N
• XLogP: 6.85
• TPSA: 114.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.52
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate?

The IUPAC name of methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate (CID 66666972) is methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate.

What is the SMILES notation for methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate?

The canonical SMILES for methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate is COC(=O)c1ccc(C(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)c(OC)c1N.

What is the InChIKey of methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate?

The InChIKey is MTKAQFCKQCRQAI-MBFNFENZSA-N. The full InChI is InChI=1S/C32H31Cl2F2N3O4/c1-31(2,3)14-23-32(15-37,20-12-9-16(33)13-22(20)35)24(17-7-6-8-21(34)25(17)36)27(39-23)28(40)19-11-10-18(30(41)43-5)26(38)29(19)42-4/h6-13,23-24,27,39H,14,38H2,1-5H3/t23-,24-,27+,32-/m0/s1.

What are the key properties of methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate?

methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate has a molecular weight of 630.52 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-4-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]-3-methoxybenzoate is sourced from PubChem (CID 66666972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).