cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate

C36H47ClN4O6S — CID 129035286

About cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate

cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate (PubChem CID 129035286) has the molecular formula C36H47ClN4O6S and a molecular weight of 699.31 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate
• PubChem CID: 129035286
• Molecular Formula: C36H47ClN4O6S
• Molecular Weight: 699.31 g/mol
• Exact Mass: 698.29
• IUPAC Name: cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate
• SMILES: CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C
• InChI: InChI=1S/C36H47ClN4O6S/c1-8-10-11-14-41(6)34(43)25-16-22(15-24(25)32(42)40-36(18-21(36)5)35(44)46-9-2)47-29-17-26(33-39-27(19-48-33)20(3)4)38-31-23(29)12-13-28(45-7)30(31)37/h12-13,17,19-22,24-25H,8-11,14-16,18H2,1-7H3,(H,40,42)/t21-,22-,24-,25-,36-/m1/s1
• InChIKey: JNIPVMDJCUPNSA-ATQGOPTBSA-N
• XLogP: 7.02
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.31
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate?

The IUPAC name of cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate (CID 129035286) is cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate.

What is the SMILES notation for cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate?

The canonical SMILES for cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate is CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C.

What is the InChIKey of cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate?

The InChIKey is JNIPVMDJCUPNSA-ATQGOPTBSA-N. The full InChI is InChI=1S/C36H47ClN4O6S/c1-8-10-11-14-41(6)34(43)25-16-22(15-24(25)32(42)40-36(18-21(36)5)35(44)46-9-2)47-29-17-26(33-39-27(19-48-33)20(3)4)38-31-23(29)12-13-28(45-7)30(31)37/h12-13,17,19-22,24-25H,8-11,14-16,18H2,1-7H3,(H,40,42)/t21-,22-,24-,25-,36-/m1/s1.

What are the key properties of cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate?

cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate has a molecular weight of 699.31 g/mol, XLogP of 7.02, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-ethyl (1R,2R)-1-[[(1R,2R,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[methyl(pentyl)carbamoyl]cyclopentanecarbonyl]amino]-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 129035286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).