1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C46H56Cl2FN3O9 — CID 137382603

About 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-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-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 137382603) has the molecular formula C46H56Cl2FN3O9 and a molecular weight of 884.87 g/mol. Its IUPAC name is 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-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-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 137382603
• Molecular Formula: C46H56Cl2FN3O9
• Molecular Weight: 884.87 g/mol
• Exact Mass: 883.34
• IUPAC Name: 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-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)[C@@H]1NC(CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)C1C1C#CC(Cl)=CC=C1
• InChI: InChI=1S/C46H56Cl2FN3O9/c1-28(61-42(55)58-22-20-45(7,8)59-23-21-44(5,6)57-10)60-41(54)30-15-19-35(36(24-30)56-9)51-40(53)39-38(29-12-11-13-31(47)16-14-29)46(27-50,37(52-39)26-43(2,3)4)33-18-17-32(48)25-34(33)49/h11-13,15,17-19,24-25,28-29,37-39,52H,20-23,26H2,1-10H3,(H,51,53)/t28?,29?,37?,38?,39-,46+/m1/s1
• InChIKey: XYCIZQBLVJITNC-PXPZUPFGSA-N
• XLogP: 9.25
• 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	884.87
LogP ≤ 5	9.25
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-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-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 137382603) is 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-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-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-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-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-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)[C@@H]1NC(CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)C1C1C#CC(Cl)=CC=C1.

What is the InChIKey of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is XYCIZQBLVJITNC-PXPZUPFGSA-N. The full InChI is InChI=1S/C46H56Cl2FN3O9/c1-28(61-42(55)58-22-20-45(7,8)59-23-21-44(5,6)57-10)60-41(54)30-15-19-35(36(24-30)56-9)51-40(53)39-38(29-12-11-13-31(47)16-14-29)46(27-50,37(52-39)26-43(2,3)4)33-18-17-32(48)25-34(33)49/h11-13,15,17-19,24-25,28-29,37-39,52H,20-23,26H2,1-10H3,(H,51,53)/t28?,29?,37?,38?,39-,46+/m1/s1.

What are the key properties of 1-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]carbonyloxyethyl 4-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-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-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 884.87 g/mol, XLogP of 9.25, 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-[[(2R,4R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 137382603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).