1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C45H55Cl2F2N3O9 — CID 123792035

About 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 123792035) has the molecular formula C45H55Cl2F2N3O9 and a molecular weight of 890.85 g/mol. Its IUPAC name is 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 123792035
• Molecular Formula: C45H55Cl2F2N3O9
• Molecular Weight: 890.85 g/mol
• Exact Mass: 889.33
• IUPAC Name: 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: COc1cc(C(=O)OC(C)OC(=O)OCCC(C)(C)OCCC(C)(C)OC)ccc1NC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F
• InChI: InChI=1S/C45H55Cl2F2N3O9/c1-26(61-41(55)58-20-18-44(7,8)59-21-19-43(5,6)57-10)60-40(54)27-14-17-33(34(22-27)56-9)51-39(53)38-36(29-12-11-13-31(47)37(29)49)45(25-50,35(52-38)24-42(2,3)4)30-16-15-28(46)23-32(30)48/h11-17,22-23,26,35-36,38,52H,18-21,24H2,1-10H3,(H,51,53)
• InChIKey: VODQHCIYPDCPCG-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 154.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.85
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 123792035) is 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is COc1cc(C(=O)OC(C)OC(=O)OCCC(C)(C)OCCC(C)(C)OC)ccc1NC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F.

What is the InChIKey of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is VODQHCIYPDCPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55Cl2F2N3O9/c1-26(61-41(55)58-20-18-44(7,8)59-21-19-43(5,6)57-10)60-40(54)27-14-17-33(34(22-27)56-9)51-39(53)38-36(29-12-11-13-31(47)37(29)49)45(25-50,35(52-38)24-42(2,3)4)30-16-15-28(46)23-32(30)48/h11-17,22-23,26,35-36,38,52H,18-21,24H2,1-10H3,(H,51,53).

What are the key properties of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 890.85 g/mol, XLogP of 9.90, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 123792035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).