(7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C33H38N8O8S — CID 10462470

About (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 10462470) has the molecular formula C33H38N8O8S and a molecular weight of 706.78 g/mol. Its IUPAC name is (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 10462470
• Molecular Formula: C33H38N8O8S
• Molecular Weight: 706.78 g/mol
• Exact Mass: 706.25
• IUPAC Name: (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc(-c2nn([C@@H]3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCCC(NC(=O)NCC(=O)O)C(=O)N4C3)nc2-c2nccs2)cc1
• InChI: InChI=1S/C33H38N8O8S/c1-49-22-11-9-19(10-12-22)26-27(29-34-13-14-50-29)39-41(38-26)21-15-24-28(44)37-33(31(46)47)16-20(33)7-5-3-2-4-6-8-23(30(45)40(24)18-21)36-32(48)35-17-25(42)43/h5,7,9-14,20-21,23-24H,2-4,6,8,15-18H2,1H3,(H,37,44)(H,42,43)(H,46,47)(H2,35,36,48)/b7-5-/t20?,21-,23?,24?,33?/m1/s1
• InChIKey: YOSZLTOELRGQGX-FFXVAWENSA-N
• XLogP: 2.45
• TPSA: 217.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.78
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 10462470) is (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc(-c2nn([C@@H]3CC4C(=O)NC5(C(=O)O)CC5/C=C\CCCCCC(NC(=O)NCC(=O)O)C(=O)N4C3)nc2-c2nccs2)cc1.

What is the InChIKey of (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is YOSZLTOELRGQGX-FFXVAWENSA-N. The full InChI is InChI=1S/C33H38N8O8S/c1-49-22-11-9-19(10-12-22)26-27(29-34-13-14-50-29)39-41(38-26)21-15-24-28(44)37-33(31(46)47)16-20(33)7-5-3-2-4-6-8-23(30(45)40(24)18-21)36-32(48)35-17-25(42)43/h5,7,9-14,20-21,23-24H,2-4,6,8,15-18H2,1H3,(H,37,44)(H,42,43)(H,46,47)(H2,35,36,48)/b7-5-/t20?,21-,23?,24?,33?/m1/s1.

What are the key properties of (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 706.78 g/mol, XLogP of 2.45, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z,18R)-14-(carboxymethylcarbamoylamino)-18-[4-(4-methoxyphenyl)-5-(1,3-thiazol-2-yl)triazol-2-yl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 10462470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).