(1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C42H52N6O8S — CID 58715209

About (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 58715209) has the molecular formula C42H52N6O8S and a molecular weight of 800.98 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 58715209
• Molecular Formula: C42H52N6O8S
• Molecular Weight: 800.98 g/mol
• Exact Mass: 800.36
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC4CCCC4)n3)nc2c1
• InChI: InChI=1S/C42H52N6O8S/c1-54-28-17-18-30-32(19-28)44-33(34-24-57-40(45-34)43-26-12-7-8-13-26)21-36(30)55-29-20-35-37(49)47-42(39(51)52)22-25(42)11-5-3-2-4-6-16-31(38(50)48(35)23-29)46-41(53)56-27-14-9-10-15-27/h5,11,17-19,21,24-27,29,31,35H,2-4,6-10,12-16,20,22-23H2,1H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52)/b11-5-/t25-,29+,31-,35-,42+/m0/s1
• InChIKey: QFUNXORWTHDTHQ-DWMCQSTDSA-N
• XLogP: 6.59
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.98
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 58715209) is (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC4CCCC4)n3)nc2c1.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is QFUNXORWTHDTHQ-DWMCQSTDSA-N. The full InChI is InChI=1S/C42H52N6O8S/c1-54-28-17-18-30-32(19-28)44-33(34-24-57-40(45-34)43-26-12-7-8-13-26)21-36(30)55-29-20-35-37(49)47-42(39(51)52)22-25(42)11-5-3-2-4-6-16-31(38(50)48(35)23-29)46-41(53)56-27-14-9-10-15-27/h5,11,17-19,21,24-27,29,31,35H,2-4,6-10,12-16,20,22-23H2,1H3,(H,43,45)(H,46,53)(H,47,49)(H,51,52)/b11-5-/t25-,29+,31-,35-,42+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 800.98 g/mol, XLogP of 6.59, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-18-[2-[2-(cyclopentylamino)-1,3-thiazol-4-yl]-7-methoxyquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 58715209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).