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

C40H49N5O8S — CID 23230902

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

(4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 23230902) has the molecular formula C40H49N5O8S and a molecular weight of 759.93 g/mol. Its IUPAC name is (4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-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: (4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 23230902
• Molecular Formula: C40H49N5O8S
• Molecular Weight: 759.93 g/mol
• Exact Mass: 759.33
• IUPAC Name: (4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1
• InChI: InChI=1S/C40H49N5O8S/c1-23(2)32-22-54-36(42-32)31-19-34(28-16-15-26(51-3)17-30(28)41-31)52-27-18-33-35(46)44-40(38(48)49)20-24(40)11-7-5-4-6-8-14-29(37(47)45(33)21-27)43-39(50)53-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,43,50)(H,44,46)(H,48,49)/b11-7-/t24-,27-,29-,33?,40-/m1/s1
• InChIKey: UEZGYOYUPJZKKB-WSNBFCLXSA-N
• XLogP: 6.36
• TPSA: 169.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.93
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
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 (4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-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 (4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 23230902) is (4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-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 (4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-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 (4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3CC4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3nc(C(C)C)cs3)nc2c1.

What is the InChIKey of (4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-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 UEZGYOYUPJZKKB-WSNBFCLXSA-N. The full InChI is InChI=1S/C40H49N5O8S/c1-23(2)32-22-54-36(42-32)31-19-34(28-16-15-26(51-3)17-30(28)41-31)52-27-18-33-35(46)44-40(38(48)49)20-24(40)11-7-5-4-6-8-14-29(37(47)45(33)21-27)43-39(50)53-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,43,50)(H,44,46)(H,48,49)/b11-7-/t24-,27-,29-,33?,40-/m1/s1.

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

(4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-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 759.93 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S,7Z,14R,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-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 23230902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).