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

C41H50N6O8S2 — CID 15975962

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

(1S,4R,6R,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 15975962) has the molecular formula C41H50N6O8S2 and a molecular weight of 819.02 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-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,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 15975962
• Molecular Formula: C41H50N6O8S2
• Molecular Weight: 819.02 g/mol
• Exact Mass: 818.31
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CSc1cccc2c(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(NC(=O)C(C)C)n3)nc12
• InChI: InChI=1S/C41H50N6O8S2/c1-23(2)35(48)45-39-43-30(22-57-39)29-19-32(27-15-11-17-33(56-3)34(27)42-29)54-26-18-31-36(49)46-41(38(51)52)20-24(41)12-7-5-4-6-8-16-28(37(50)47(31)21-26)44-40(53)55-25-13-9-10-14-25/h7,11-12,15,17,19,22-26,28,31H,4-6,8-10,13-14,16,18,20-21H2,1-3H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/b12-7-/t24-,26+,28+,31-,41+/m0/s1
• InChIKey: BQMIAXXCKSWUMM-JEWLPIHASA-N
• XLogP: 6.54
• TPSA: 189.15 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	819.02
LogP ≤ 5	6.54
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,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-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,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 15975962) is (1S,4R,6R,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-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,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-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,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CSc1cccc2c(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(NC(=O)C(C)C)n3)nc12.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is BQMIAXXCKSWUMM-JEWLPIHASA-N. The full InChI is InChI=1S/C41H50N6O8S2/c1-23(2)35(48)45-39-43-30(22-57-39)29-19-32(27-15-11-17-33(56-3)34(27)42-29)54-26-18-31-36(49)46-41(38(51)52)20-24(41)12-7-5-4-6-8-16-28(37(50)47(31)21-26)44-40(53)55-25-13-9-10-14-25/h7,11-12,15,17,19,22-26,28,31H,4-6,8-10,13-14,16,18,20-21H2,1-3H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/b12-7-/t24-,26+,28+,31-,41+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6R,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 819.02 g/mol, XLogP of 6.54, 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,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]-8-methylsulfanylquinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 15975962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).