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

C38H44N6O9S — CID 15974265

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

(1S,4R,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 15974265) has the molecular formula C38H44N6O9S and a molecular weight of 760.87 g/mol. Its IUPAC name is (1S,4R,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 15974265
• Molecular Formula: C38H44N6O9S
• Molecular Weight: 760.87 g/mol
• Exact Mass: 760.29
• IUPAC Name: (1S,4R,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-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)CC5/C=C\CCCCC[C@@H](NC(=O)OC5CCC5)C(=O)N4C3)cc(-c3csc(NC(C)=O)n3)nc2c1
• InChI: InChI=1S/C38H44N6O9S/c1-21(45)39-36-41-30(20-54-36)29-17-32(26-14-13-24(51-2)15-28(26)40-29)52-25-16-31-33(46)43-38(35(48)49)18-22(38)9-6-4-3-5-7-12-27(34(47)44(31)19-25)42-37(50)53-23-10-8-11-23/h6,9,13-15,17,20,22-23,25,27,31H,3-5,7-8,10-12,16,18-19H2,1-2H3,(H,42,50)(H,43,46)(H,48,49)(H,39,41,45)/b9-6-/t22?,25-,27-,31+,38-/m1/s1
• InChIKey: NHCPNFMMEDSKIV-KJPLOUONSA-N
• XLogP: 4.80
• TPSA: 198.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.87
LogP ≤ 5	4.80
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,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 15974265) is (1S,4R,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-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,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-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)CC5/C=C\CCCCC[C@@H](NC(=O)OC5CCC5)C(=O)N4C3)cc(-c3csc(NC(C)=O)n3)nc2c1.

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

The InChIKey is NHCPNFMMEDSKIV-KJPLOUONSA-N. The full InChI is InChI=1S/C38H44N6O9S/c1-21(45)39-36-41-30(20-54-36)29-17-32(26-14-13-24(51-2)15-28(26)40-29)52-25-16-31-33(46)43-38(35(48)49)18-22(38)9-6-4-3-5-7-12-27(34(47)44(31)19-25)42-37(50)53-23-10-8-11-23/h6,9,13-15,17,20,22-23,25,27,31H,3-5,7-8,10-12,16,18-19H2,1-2H3,(H,42,50)(H,43,46)(H,48,49)(H,39,41,45)/b9-6-/t22?,25-,27-,31+,38-/m1/s1.

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

(1S,4R,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 760.87 g/mol, XLogP of 4.80, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,7Z,14R,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-14-(cyclobutyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 15974265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).