(1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C39H46N6O8S — CID 11388600

About (1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-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-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11388600) has the molecular formula C39H46N6O8S and a molecular weight of 758.90 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-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-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11388600
• Molecular Formula: C39H46N6O8S
• Molecular Weight: 758.90 g/mol
• Exact Mass: 758.31
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(=O)Nc1nc(-c2cc(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)c3cccc(C)c3n2)cs1
• InChI: InChI=1S/C39H46N6O8S/c1-22-11-10-15-27-32(18-29(41-33(22)27)30-21-54-37(42-30)40-23(2)46)52-26-17-31-34(47)44-39(36(49)50)19-24(39)12-6-4-3-5-7-16-28(35(48)45(31)20-26)43-38(51)53-25-13-8-9-14-25/h6,10-12,15,18,21,24-26,28,31H,3-5,7-9,13-14,16-17,19-20H2,1-2H3,(H,43,51)(H,44,47)(H,49,50)(H,40,42,46)/b12-6-/t24-,26+,28-,31-,39+/m0/s1
• InChIKey: KHYYOPPWEKGBTR-XFLJOQFASA-N
• XLogP: 5.49
• TPSA: 189.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.90
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-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-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11388600) is (1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-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-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-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-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(=O)Nc1nc(-c2cc(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)c3cccc(C)c3n2)cs1.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-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 KHYYOPPWEKGBTR-XFLJOQFASA-N. The full InChI is InChI=1S/C39H46N6O8S/c1-22-11-10-15-27-32(18-29(41-33(22)27)30-21-54-37(42-30)40-23(2)46)52-26-17-31-34(47)44-39(36(49)50)19-24(39)12-6-4-3-5-7-16-28(35(48)45(31)20-26)43-38(51)53-25-13-8-9-14-25/h6,10-12,15,18,21,24-26,28,31H,3-5,7-9,13-14,16-17,19-20H2,1-2H3,(H,43,51)(H,44,47)(H,49,50)(H,40,42,46)/b12-6-/t24-,26+,28-,31-,39+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-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-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-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 758.90 g/mol, XLogP of 5.49, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-18-[2-(2-acetamido-1,3-thiazol-4-yl)-8-methylquinolin-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 11388600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).