(1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C39H48N4O8 — CID 161350724

About (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

(1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 161350724) has the molecular formula C39H48N4O8 and a molecular weight of 700.83 g/mol. Its IUPAC name is (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 161350724
• Molecular Formula: C39H48N4O8
• Molecular Weight: 700.83 g/mol
• Exact Mass: 700.35
• IUPAC Name: (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CCC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(C3N=CC=N3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C39H48N4O8/c1-6-23-18-39(23,37(47)48)19-32(44)31-15-26(50-33-17-30(35-40-9-10-41-35)42-29-14-24(49-5)7-8-27(29)33)20-43(31)36(46)28(38(2,3)4)16-34(45)51-25-12-21-11-22(21)13-25/h7-10,14,17,21-23,25-26,28,31,35H,6,11-13,15-16,18-20H2,1-5H3,(H,47,48)/t21-,22+,23?,25?,26?,28-,31+,39-/m1/s1
• InChIKey: VSELLLWRVMNUJQ-PLEHIKIRSA-N
• XLogP: 5.60
• TPSA: 157.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.83
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 161350724) is (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is CCC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(C3N=CC=N3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.

What is the InChIKey of (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is VSELLLWRVMNUJQ-PLEHIKIRSA-N. The full InChI is InChI=1S/C39H48N4O8/c1-6-23-18-39(23,37(47)48)19-32(44)31-15-26(50-33-17-30(35-40-9-10-41-35)42-29-14-24(49-5)7-8-27(29)33)20-43(31)36(46)28(38(2,3)4)16-34(45)51-25-12-21-11-22(21)13-25/h7-10,14,17,21-23,25-26,28,31,35H,6,11-13,15-16,18-20H2,1-5H3,(H,47,48)/t21-,22+,23?,25?,26?,28-,31+,39-/m1/s1.

What are the key properties of (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

(1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 700.83 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[2-(2H-imidazol-2-yl)-7-methoxyquinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 161350724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).