(1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C44H56ClN3O9S — CID 159557860

About (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

(1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 159557860) has the molecular formula C44H56ClN3O9S and a molecular weight of 838.46 g/mol. Its IUPAC name is (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• PubChem CID: 159557860
• Molecular Formula: C44H56ClN3O9S
• Molecular Weight: 838.46 g/mol
• Exact Mass: 837.34
• IUPAC Name: (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
• SMILES: CCC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@H]2CC[C@@H](C1)O2)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C44H56ClN3O9S/c1-8-24-19-44(24,42(52)53)20-34(49)33-16-28(21-48(33)41(51)30(43(4,5)6)17-38(50)57-27-14-25-9-10-26(15-27)55-25)56-36-18-31(32-22-58-37(46-32)13-23(2)3)47-40-29(36)11-12-35(54-7)39(40)45/h11-12,18,22-28,30,33H,8-10,13-17,19-21H2,1-7H3,(H,52,53)/t24?,25-,26+,27?,28?,30-,33+,44-/m1/s1
• InChIKey: TZPIATZITNNGJF-CQNAJQKHSA-N
• XLogP: 8.33
• TPSA: 154.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.46
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 159557860) is (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is CCC1C[C@]1(CC(=O)[C@@H]1CC(Oc2cc(-c3csc(CC(C)C)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@H]2CC[C@@H](C1)O2)C(C)(C)C)C(=O)O.

What is the InChIKey of (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

The InChIKey is TZPIATZITNNGJF-CQNAJQKHSA-N. The full InChI is InChI=1S/C44H56ClN3O9S/c1-8-24-19-44(24,42(52)53)20-34(49)33-16-28(21-48(33)41(51)30(43(4,5)6)17-38(50)57-27-14-25-9-10-26(15-27)55-25)56-36-18-31(32-22-58-37(46-32)13-23(2)3)47-40-29(36)11-12-35(54-7)39(40)45/h11-12,18,22-28,30,33H,8-10,13-17,19-21H2,1-7H3,(H,52,53)/t24?,25-,26+,27?,28?,30-,33+,44-/m1/s1.

What are the key properties of (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?

(1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 838.46 g/mol, XLogP of 8.33, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-[(2S)-4-[8-chloro-7-methoxy-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[2-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]oxy]-2-oxoethyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 159557860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).