(1S,4R,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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

C43H54N6O8S — CID 59098917

About (1S,4R,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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 59098917) has the molecular formula C43H54N6O8S and a molecular weight of 815.01 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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: 59098917
• Molecular Formula: C43H54N6O8S
• Molecular Weight: 815.01 g/mol
• Exact Mass: 814.37
• IUPAC Name: (1S,4R,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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(NC4CCCCC4)n3)nc2c1
• InChI: InChI=1S/C43H54N6O8S/c1-55-29-18-19-31-33(20-29)45-34(35-25-58-41(46-35)44-27-13-7-5-8-14-27)22-37(31)56-30-21-36-38(50)48-43(40(52)53)23-26(43)12-6-3-2-4-9-17-32(39(51)49(36)24-30)47-42(54)57-28-15-10-11-16-28/h6,12,18-20,22,25-28,30,32,36H,2-5,7-11,13-17,21,23-24H2,1H3,(H,44,46)(H,47,54)(H,48,50)(H,52,53)/b12-6-/t26-,30-,32+,36+,43-/m1/s1
• InChIKey: ZMVGSGPPRXCIHS-IZCDAQBBSA-N
• XLogP: 6.98
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.01
LogP ≤ 5	6.98
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,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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 59098917) is (1S,4R,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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(NC4CCCCC4)n3)nc2c1.

What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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 ZMVGSGPPRXCIHS-IZCDAQBBSA-N. The full InChI is InChI=1S/C43H54N6O8S/c1-55-29-18-19-31-33(20-29)45-34(35-25-58-41(46-35)44-27-13-7-5-8-14-27)22-37(31)56-30-21-36-38(50)48-43(40(52)53)23-26(43)12-6-3-2-4-9-17-32(39(51)49(36)24-30)47-42(54)57-28-15-10-11-16-28/h6,12,18-20,22,25-28,30,32,36H,2-5,7-11,13-17,21,23-24H2,1H3,(H,44,46)(H,47,54)(H,48,50)(H,52,53)/b12-6-/t26-,30-,32+,36+,43-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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 815.01 g/mol, XLogP of 6.98, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S,18R)-18-[2-[2-(cyclohexylamino)-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 59098917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).