(1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C44H57N3O9S — CID 158137627

About (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

(1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 158137627) has the molecular formula C44H57N3O9S and a molecular weight of 804.02 g/mol. Its IUPAC name is (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 158137627
• Molecular Formula: C44H57N3O9S
• Molecular Weight: 804.02 g/mol
• Exact Mass: 803.38
• IUPAC Name: (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CCC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3cc(OCCO)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C44H57N3O9S/c1-7-27-20-44(27,42(52)53)21-37(49)36-17-30(22-47(36)41(51)32(43(4,5)6)18-40(50)56-29-14-25-13-26(25)15-29)55-38-19-34(35-23-57-39(46-35)12-24(2)3)45-33-16-28(54-11-10-48)8-9-31(33)38/h8-9,16,19,23-27,29-30,32,36,48H,7,10-15,17-18,20-22H2,1-6H3,(H,52,53)/t25-,26+,27?,29?,30?,32-,36+,44-/m1/s1
• InChIKey: WCXKFPLMNYZNFJ-HVSWINELSA-N
• XLogP: 7.13
• TPSA: 165.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.02
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 158137627) is (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-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-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is CCC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3cc(OCCO)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-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is WCXKFPLMNYZNFJ-HVSWINELSA-N. The full InChI is InChI=1S/C44H57N3O9S/c1-7-27-20-44(27,42(52)53)21-37(49)36-17-30(22-47(36)41(51)32(43(4,5)6)18-40(50)56-29-14-25-13-26(25)15-29)55-38-19-34(35-23-57-39(46-35)12-24(2)3)45-33-16-28(54-11-10-48)8-9-31(33)38/h8-9,16,19,23-27,29-30,32,36,48H,7,10-15,17-18,20-22H2,1-6H3,(H,52,53)/t25-,26+,27?,29?,30?,32-,36+,44-/m1/s1.

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

(1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 804.02 g/mol, XLogP of 7.13, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-[(2S)-1-[(2S)-2-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[7-(2-hydroxyethoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 158137627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).