2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid

C36H35Cl2FN4O8 — CID 129162150

About 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid

2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid (PubChem CID 129162150) has the molecular formula C36H35Cl2FN4O8 and a molecular weight of 741.60 g/mol. Its IUPAC name is 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid
• PubChem CID: 129162150
• Molecular Formula: C36H35Cl2FN4O8
• Molecular Weight: 741.60 g/mol
• Exact Mass: 740.18
• IUPAC Name: 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid
• SMILES: COc1cc(C(=O)OCOC(=O)NCC(=O)O)ccc1NC(=O)[C@@H]1NC(CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)C1C1C#CC(Cl)=CC=C1
• InChI: InChI=1S/C36H35Cl2FN4O8/c1-35(2,3)16-28-36(18-40,24-12-11-23(38)15-25(24)39)30(20-6-5-7-22(37)10-8-20)31(43-28)32(46)42-26-13-9-21(14-27(26)49-4)33(47)50-19-51-34(48)41-17-29(44)45/h5-7,9,11-15,20,28,30-31,43H,16-17,19H2,1-4H3,(H,41,48)(H,42,46)(H,44,45)/t20?,28?,30?,31-,36+/m1/s1
• InChIKey: DHFPWTFPIYNIHX-VEMUSSAWSA-N
• XLogP: 5.52
• TPSA: 176.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid?

The IUPAC name of 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid (CID 129162150) is 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid.

What is the SMILES notation for 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid?

The canonical SMILES for 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid is COc1cc(C(=O)OCOC(=O)NCC(=O)O)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 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid?

The InChIKey is DHFPWTFPIYNIHX-VEMUSSAWSA-N. The full InChI is InChI=1S/C36H35Cl2FN4O8/c1-35(2,3)16-28-36(18-40,24-12-11-23(38)15-25(24)39)30(20-6-5-7-22(37)10-8-20)31(43-28)32(46)42-26-13-9-21(14-27(26)49-4)33(47)50-19-51-34(48)41-17-29(44)45/h5-7,9,11-15,20,28,30-31,43H,16-17,19H2,1-4H3,(H,41,48)(H,42,46)(H,44,45)/t20?,28?,30?,31-,36+/m1/s1.

What are the key properties of 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid?

2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid has a molecular weight of 741.60 g/mol, XLogP of 5.52, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[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-methoxybenzoyl]oxymethoxycarbonylamino]acetic acid is sourced from PubChem (CID 129162150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).