1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C30H39N3O7 — CID 143275963

About 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 143275963) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 143275963
• Molecular Formula: C30H39N3O7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3CC(C(=O)NC4(C(=O)O)CC4)N(C(=O)OC(C)(C)C)C3)cc(C3CCCCC3)nc2c1
• InChI: InChI=1S/C30H39N3O7/c1-29(2,3)40-28(37)33-17-20(15-24(33)26(34)32-30(12-13-30)27(35)36)39-25-16-22(18-8-6-5-7-9-18)31-23-14-19(38-4)10-11-21(23)25/h10-11,14,16,18,20,24H,5-9,12-13,15,17H2,1-4H3,(H,32,34)(H,35,36)/t20-,24?/m1/s1
• InChIKey: UPPFUASCGFZTLJ-CGHJUBPDSA-N
• XLogP: 4.78
• TPSA: 127.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 143275963) is 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is COc1ccc2c(O[C@@H]3CC(C(=O)NC4(C(=O)O)CC4)N(C(=O)OC(C)(C)C)C3)cc(C3CCCCC3)nc2c1.

What is the InChIKey of 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is UPPFUASCGFZTLJ-CGHJUBPDSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-29(2,3)40-28(37)33-17-20(15-24(33)26(34)32-30(12-13-30)27(35)36)39-25-16-22(18-8-6-5-7-9-18)31-23-14-19(38-4)10-11-21(23)25/h10-11,14,16,18,20,24H,5-9,12-13,15,17H2,1-4H3,(H,32,34)(H,35,36)/t20-,24?/m1/s1.

What are the key properties of 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 553.66 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4R)-4-(2-cyclohexyl-7-methoxyquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143275963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).