1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C43H46Cl2F2N4O8 — CID 123162404

About 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 123162404) has the molecular formula C43H46Cl2F2N4O8 and a molecular weight of 855.76 g/mol. Its IUPAC name is 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 123162404
• Molecular Formula: C43H46Cl2F2N4O8
• Molecular Weight: 855.76 g/mol
• Exact Mass: 854.27
• IUPAC Name: 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: CNC1(c2ccc(Cl)cc2F)C(CC(C)(C)C)NC(C(=O)Nc2ccc(C(=O)OC(C)OC(=O)NCC(=O)OCc3ccccc3)cc2OC)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C43H46Cl2F2N4O8/c1-24(59-41(55)49-22-35(52)57-23-25-11-8-7-9-12-25)58-40(54)26-15-18-32(33(19-26)56-6)50-39(53)38-36(28-13-10-14-30(45)37(28)47)43(48-5,34(51-38)21-42(2,3)4)29-17-16-27(44)20-31(29)46/h7-20,24,34,36,38,48,51H,21-23H2,1-6H3,(H,49,55)(H,50,53)
• InChIKey: YZMUDZXCBHEGKB-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 153.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.76
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 123162404) is 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is CNC1(c2ccc(Cl)cc2F)C(CC(C)(C)C)NC(C(=O)Nc2ccc(C(=O)OC(C)OC(=O)NCC(=O)OCc3ccccc3)cc2OC)C1c1cccc(Cl)c1F.

What is the InChIKey of 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is YZMUDZXCBHEGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46Cl2F2N4O8/c1-24(59-41(55)49-22-35(52)57-23-25-11-8-7-9-12-25)58-40(54)26-15-18-32(33(19-26)56-6)50-39(53)38-36(28-13-10-14-30(45)37(28)47)43(48-5,34(51-38)21-42(2,3)4)29-17-16-27(44)20-31(29)46/h7-20,24,34,36,38,48,51H,21-23H2,1-6H3,(H,49,55)(H,50,53).

What are the key properties of 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 855.76 g/mol, XLogP of 7.87, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-oxo-2-phenylmethoxyethyl)carbamoyloxy]ethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methylamino)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 123162404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).