(1S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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

C37H43N5O8S — CID 44609880

About (1S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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 44609880) has the molecular formula C37H43N5O8S and a molecular weight of 717.85 g/mol. Its IUPAC name is (1S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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: 44609880
• Molecular Formula: C37H43N5O8S
• Molecular Weight: 717.85 g/mol
• Exact Mass: 717.28
• IUPAC Name: (1S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3cscn3)nc2c1
• InChI: InChI=1S/C37H43N5O8S/c1-48-24-13-14-26-28(15-24)39-29(30-20-51-21-38-30)17-32(26)49-25-16-31-33(43)41-37(35(45)46)18-22(37)9-5-3-2-4-6-12-27(34(44)42(31)19-25)40-36(47)50-23-10-7-8-11-23/h5,9,13-15,17,20-23,25,27,31H,2-4,6-8,10-12,16,18-19H2,1H3,(H,40,47)(H,41,43)(H,45,46)/b9-5-/t22?,25-,27+,31+,37?/m1/s1
• InChIKey: YZIFAJKWXURLGS-ULQDIQCYSA-N
• XLogP: 5.23
• TPSA: 169.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.85
LogP ≤ 5	5.23
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 (1S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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 44609880) is (1S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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 COc1ccc2c(O[C@@H]3C[C@H]4C(=O)NC5(C(=O)O)CC5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3cscn3)nc2c1.

What is the InChIKey of (1S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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 YZIFAJKWXURLGS-ULQDIQCYSA-N. The full InChI is InChI=1S/C37H43N5O8S/c1-48-24-13-14-26-28(15-24)39-29(30-20-51-21-38-30)17-32(26)49-25-16-31-33(43)41-37(35(45)46)18-22(37)9-5-3-2-4-6-12-27(34(44)42(31)19-25)40-36(47)50-23-10-7-8-11-23/h5,9,13-15,17,20-23,25,27,31H,2-4,6-8,10-12,16,18-19H2,1H3,(H,40,47)(H,41,43)(H,45,46)/b9-5-/t22?,25-,27+,31+,37?/m1/s1.

What are the key properties of (1S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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 717.85 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-(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 44609880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).