2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

C35H44ClN3O10 — CID 129162011

About 2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate

2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (PubChem CID 129162011) has the molecular formula C35H44ClN3O10 and a molecular weight of 702.20 g/mol. Its IUPAC name is 2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• PubChem CID: 129162011
• Molecular Formula: C35H44ClN3O10
• Molecular Weight: 702.20 g/mol
• Exact Mass: 701.27
• IUPAC Name: 2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate
• SMILES: COCCOCCOCCOC(=O)OCOC(=O)c1ccc(NC(=O)[C@@H]2NC(CC(C)(C)C)C(C#N)C2C2C#CC(Cl)=CC=C2)c(OC)c1
• InChI: InChI=1S/C35H44ClN3O10/c1-35(2,3)20-28-26(21-37)30(23-7-6-8-25(36)11-9-23)31(38-28)32(40)39-27-12-10-24(19-29(27)44-5)33(41)48-22-49-34(42)47-18-17-46-16-15-45-14-13-43-4/h6-8,10,12,19,23,26,28,30-31,38H,13-18,20,22H2,1-5H3,(H,39,40)/t23?,26?,28?,30?,31-/m1/s1
• InChIKey: KFEHIHPKWSTUMM-QQSYSYHLSA-N
• XLogP: 4.43
• TPSA: 163.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.20
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The IUPAC name of 2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate (CID 129162011) is 2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate.

What is the SMILES notation for 2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The canonical SMILES for 2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is COCCOCCOCCOC(=O)OCOC(=O)c1ccc(NC(=O)[C@@H]2NC(CC(C)(C)C)C(C#N)C2C2C#CC(Cl)=CC=C2)c(OC)c1.

What is the InChIKey of 2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

The InChIKey is KFEHIHPKWSTUMM-QQSYSYHLSA-N. The full InChI is InChI=1S/C35H44ClN3O10/c1-35(2,3)20-28-26(21-37)30(23-7-6-8-25(36)11-9-23)31(38-28)32(40)39-27-12-10-24(19-29(27)44-5)33(41)48-22-49-34(42)47-18-17-46-16-15-45-14-13-43-4/h6-8,10,12,19,23,26,28,30-31,38H,13-18,20,22H2,1-5H3,(H,39,40)/t23?,26?,28?,30?,31-/m1/s1.

What are the key properties of 2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate?

2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate has a molecular weight of 702.20 g/mol, XLogP of 4.43, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonyloxymethyl 4-[[(2R)-3-(5-chlorocyclohepta-2,4-dien-6-yn-1-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 129162011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).