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

C40H48N6O10S2 — CID 11343423

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

(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11343423) has the molecular formula C40H48N6O10S2 and a molecular weight of 836.99 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11343423
• Molecular Formula: C40H48N6O10S2
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.29
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CCC(=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(S(C)(=O)=O)c3n2)cs1
• InChI: InChI=1S/C40H48N6O10S2/c1-3-33(47)44-38-42-29(22-57-38)28-19-31(26-15-11-17-32(34(26)41-28)58(2,53)54)55-25-18-30-35(48)45-40(37(50)51)20-23(40)12-7-5-4-6-8-16-27(36(49)46(30)21-25)43-39(52)56-24-13-9-10-14-24/h7,11-12,15,17,19,22-25,27,30H,3-6,8-10,13-14,16,18,20-21H2,1-2H3,(H,43,52)(H,45,48)(H,50,51)(H,42,44,47)/b12-7-/t23-,25+,27-,30-,40+/m0/s1
• InChIKey: HJHCLAFDHMUAFJ-JZFSOAFHSA-N
• XLogP: 4.98
• TPSA: 223.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11343423) is (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-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,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CCC(=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(S(C)(=O)=O)c3n2)cs1.

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

The InChIKey is HJHCLAFDHMUAFJ-JZFSOAFHSA-N. The full InChI is InChI=1S/C40H48N6O10S2/c1-3-33(47)44-38-42-29(22-57-38)28-19-31(26-15-11-17-32(34(26)41-28)58(2,53)54)55-25-18-30-35(48)45-40(37(50)51)20-23(40)12-7-5-4-6-8-16-27(36(49)46(30)21-25)43-39(52)56-24-13-9-10-14-24/h7,11-12,15,17,19,22-25,27,30H,3-6,8-10,13-14,16,18,20-21H2,1-2H3,(H,43,52)(H,45,48)(H,50,51)(H,42,44,47)/b12-7-/t23-,25+,27-,30-,40+/m0/s1.

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

(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-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 836.99 g/mol, XLogP of 4.98, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methylsulfonyl-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-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 11343423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).