(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C34H41ClN4O7S — CID 11433917

About (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11433917) has the molecular formula C34H41ClN4O7S and a molecular weight of 685.24 g/mol. Its IUPAC name is (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(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,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11433917
• Molecular Formula: C34H41ClN4O7S
• Molecular Weight: 685.24 g/mol
• Exact Mass: 684.24
• IUPAC Name: (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CSc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCC[C@H](NC(=O)OC4CCCC4)CC(=O)N3C2)c2cccc(Cl)c2n1
• InChI: InChI=1S/C34H41ClN4O7S/c1-47-28-17-27(24-13-8-14-25(35)30(24)37-28)45-23-16-26-31(41)38-34(32(42)43)18-20(34)9-4-2-3-5-10-21(15-29(40)39(26)19-23)36-33(44)46-22-11-6-7-12-22/h4,8-9,13-14,17,20-23,26H,2-3,5-7,10-12,15-16,18-19H2,1H3,(H,36,44)(H,38,41)(H,42,43)/b9-4-/t20-,21+,23-,26+,34-/m1/s1
• InChIKey: JTLNAUIKDWWCKD-GPAMSXKQSA-N
• XLogP: 5.48
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.24
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(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,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11433917) is (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(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,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(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,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CSc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCC[C@H](NC(=O)OC4CCCC4)CC(=O)N3C2)c2cccc(Cl)c2n1.

What is the InChIKey of (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is JTLNAUIKDWWCKD-GPAMSXKQSA-N. The full InChI is InChI=1S/C34H41ClN4O7S/c1-47-28-17-27(24-13-8-14-25(35)30(24)37-28)45-23-16-26-31(41)38-34(32(42)43)18-20(34)9-4-2-3-5-10-21(15-29(40)39(26)19-23)36-33(44)46-22-11-6-7-12-22/h4,8-9,13-14,17,20-23,26H,2-3,5-7,10-12,15-16,18-19H2,1H3,(H,36,44)(H,38,41)(H,42,43)/b9-4-/t20-,21+,23-,26+,34-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 685.24 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,13S,18R)-18-(8-chloro-2-methylsulfanylquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11433917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).