cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate

C44H51N9O9S2 — CID 24950617

About cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate (PubChem CID 24950617) has the molecular formula C44H51N9O9S2 and a molecular weight of 914.08 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate
• PubChem CID: 24950617
• Molecular Formula: C44H51N9O9S2
• Molecular Weight: 914.08 g/mol
• Exact Mass: 913.33
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate
• SMILES: COc1ccc(-c2nn([C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)c6ccc(NC(C)=O)cc6)C[C@H]5/C=C/CCCCC[C@@H](NC(=O)OC5CCCC5)C(=O)N4C3)nc2-c2nccs2)cc1
• InChI: InChI=1S/C44H51N9O9S2/c1-27(54)46-30-16-20-34(21-17-30)64(59,60)51-42(57)44-25-29(44)10-6-4-3-5-7-13-35(47-43(58)62-33-11-8-9-12-33)41(56)52-26-31(24-36(52)39(55)48-44)53-49-37(28-14-18-32(61-2)19-15-28)38(50-53)40-45-22-23-63-40/h6,10,14-23,29,31,33,35-36H,3-5,7-9,11-13,24-26H2,1-2H3,(H,46,54)(H,47,58)(H,48,55)(H,51,57)/b10-6+/t29-,31-,35-,36+,44-/m1/s1
• InChIKey: RTOYLLAFEYKEEC-USMXLCKMSA-N
• XLogP: 5.12
• TPSA: 232.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.08
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate (CID 24950617) is cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate is COc1ccc(-c2nn([C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)c6ccc(NC(C)=O)cc6)C[C@H]5/C=C/CCCCC[C@@H](NC(=O)OC5CCCC5)C(=O)N4C3)nc2-c2nccs2)cc1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate?

The InChIKey is RTOYLLAFEYKEEC-USMXLCKMSA-N. The full InChI is InChI=1S/C44H51N9O9S2/c1-27(54)46-30-16-20-34(21-17-30)64(59,60)51-42(57)44-25-29(44)10-6-4-3-5-7-13-35(47-43(58)62-33-11-8-9-12-33)41(56)52-26-31(24-36(52)39(55)48-44)53-49-37(28-14-18-32(61-2)19-15-28)38(50-53)40-45-22-23-63-40/h6,10,14-23,29,31,33,35-36H,3-5,7-9,11-13,24-26H2,1-2H3,(H,46,54)(H,47,58)(H,48,55)(H,51,57)/b10-6+/t29-,31-,35-,36+,44-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate has a molecular weight of 914.08 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,7E,14R,18R)-4-[(4-acetamidophenyl)sulfonylcarbamoyl]-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-en-14-yl]carbamate is sourced from PubChem (CID 24950617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).