(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methyl-2-[2-(3-methylbutanoylamino)-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

C42H52N6O8S — CID 11331815

About (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methyl-2-[2-(3-methylbutanoylamino)-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-methyl-2-[2-(3-methylbutanoylamino)-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 11331815) has the molecular formula C42H52N6O8S and a molecular weight of 800.98 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methyl-2-[2-(3-methylbutanoylamino)-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-methyl-2-[2-(3-methylbutanoylamino)-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: 11331815
• Molecular Formula: C42H52N6O8S
• Molecular Weight: 800.98 g/mol
• Exact Mass: 800.36
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methyl-2-[2-(3-methylbutanoylamino)-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: Cc1cccc2c(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)CC(C)C)n3)nc12
• InChI: InChI=1S/C42H52N6O8S/c1-24(2)18-35(49)46-40-44-32(23-57-40)31-20-34(29-16-11-12-25(3)36(29)43-31)55-28-19-33-37(50)47-42(39(52)53)21-26(42)13-7-5-4-6-8-17-30(38(51)48(33)22-28)45-41(54)56-27-14-9-10-15-27/h7,11-13,16,20,23-24,26-28,30,33H,4-6,8-10,14-15,17-19,21-22H2,1-3H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49)/b13-7-/t26-,28+,30-,33-,42+/m0/s1
• InChIKey: IZHGYHXKQXWLLS-ZOJMZQTESA-N
• XLogP: 6.52
• TPSA: 189.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.98
LogP ≤ 5	6.52
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)-14-(cyclopentyloxycarbonylamino)-18-[8-methyl-2-[2-(3-methylbutanoylamino)-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-methyl-2-[2-(3-methylbutanoylamino)-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 11331815) is (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methyl-2-[2-(3-methylbutanoylamino)-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-methyl-2-[2-(3-methylbutanoylamino)-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-methyl-2-[2-(3-methylbutanoylamino)-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 Cc1cccc2c(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)CC(C)C)n3)nc12.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methyl-2-[2-(3-methylbutanoylamino)-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 IZHGYHXKQXWLLS-ZOJMZQTESA-N. The full InChI is InChI=1S/C42H52N6O8S/c1-24(2)18-35(49)46-40-44-32(23-57-40)31-20-34(29-16-11-12-25(3)36(29)43-31)55-28-19-33-37(50)47-42(39(52)53)21-26(42)13-7-5-4-6-8-17-30(38(51)48(33)22-28)45-41(54)56-27-14-9-10-15-27/h7,11-13,16,20,23-24,26-28,30,33H,4-6,8-10,14-15,17-19,21-22H2,1-3H3,(H,45,54)(H,47,50)(H,52,53)(H,44,46,49)/b13-7-/t26-,28+,30-,33-,42+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-methyl-2-[2-(3-methylbutanoylamino)-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-methyl-2-[2-(3-methylbutanoylamino)-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 800.98 g/mol, XLogP of 6.52, 9 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)-14-(cyclopentyloxycarbonylamino)-18-[8-methyl-2-[2-(3-methylbutanoylamino)-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 11331815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).