ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C32H32Cl2FN3O5 — CID 145021331

About ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 145021331) has the molecular formula C32H32Cl2FN3O5 and a molecular weight of 628.53 g/mol. Its IUPAC name is ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 145021331
• Molecular Formula: C32H32Cl2FN3O5
• Molecular Weight: 628.53 g/mol
• Exact Mass: 627.17
• IUPAC Name: ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)[C@@H]2NC(C=C(C)C)C(C(=O)Nc3cccc(Cl)c3)C2c2cccc(Cl)c2F)c(OC)c1
• InChI: InChI=1S/C32H32Cl2FN3O5/c1-5-43-32(41)18-12-13-23(25(15-18)42-4)38-31(40)29-26(21-10-7-11-22(34)28(21)35)27(24(37-29)14-17(2)3)30(39)36-20-9-6-8-19(33)16-20/h6-16,24,26-27,29,37H,5H2,1-4H3,(H,36,39)(H,38,40)/t24?,26?,27?,29-/m1/s1
• InChIKey: QKIWMZRVMXJIST-XAFBNBLVSA-N
• XLogP: 6.60
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.53
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 145021331) is ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2NC(C=C(C)C)C(C(=O)Nc3cccc(Cl)c3)C2c2cccc(Cl)c2F)c(OC)c1.

What is the InChIKey of ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is QKIWMZRVMXJIST-XAFBNBLVSA-N. The full InChI is InChI=1S/C32H32Cl2FN3O5/c1-5-43-32(41)18-12-13-23(25(15-18)42-4)38-31(40)29-26(21-10-7-11-22(34)28(21)35)27(24(37-29)14-17(2)3)30(39)36-20-9-6-8-19(33)16-20/h6-16,24,26-27,29,37H,5H2,1-4H3,(H,36,39)(H,38,40)/t24?,26?,27?,29-/m1/s1.

What are the key properties of ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 628.53 g/mol, XLogP of 6.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(2R)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-(2-methylprop-1-enyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 145021331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).