cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H44N6O8S3 — CID 25159628

About cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 25159628) has the molecular formula C40H44N6O8S3 and a molecular weight of 833.03 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 25159628
• Molecular Formula: C40H44N6O8S3
• Molecular Weight: 833.03 g/mol
• Exact Mass: 832.24
• IUPAC Name: cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: O=C(N[C@@H]1CCCCC/C=C/C2C[C@@]2(C(=O)NS(=O)(=O)c2cccs2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C40H44N6O8S3/c47-35-31-22-27(53-36-34(32-18-10-20-55-32)41-28-15-8-9-16-29(28)42-36)24-46(31)37(48)30(43-39(50)54-26-13-6-7-14-26)17-5-3-1-2-4-12-25-23-40(25,44-35)38(49)45-57(51,52)33-19-11-21-56-33/h4,8-12,15-16,18-21,25-27,30-31H,1-3,5-7,13-14,17,22-24H2,(H,43,50)(H,44,47)(H,45,49)/b12-4+/t25?,27-,30-,31+,40-/m1/s1
• InChIKey: OAJKCECTMLICTN-GXAPANIFSA-N
• XLogP: 5.71
• TPSA: 185.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.03
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 25159628) is cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(N[C@@H]1CCCCC/C=C/C2C[C@@]2(C(=O)NS(=O)(=O)c2cccs2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O)OC1CCCC1.

What is the InChIKey of cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is OAJKCECTMLICTN-GXAPANIFSA-N. The full InChI is InChI=1S/C40H44N6O8S3/c47-35-31-22-27(53-36-34(32-18-10-20-55-32)41-28-15-8-9-16-29(28)42-36)24-46(31)37(48)30(43-39(50)54-26-13-6-7-14-26)17-5-3-1-2-4-12-25-23-40(25,44-35)38(49)45-57(51,52)33-19-11-21-56-33/h4,8-12,15-16,18-21,25-27,30-31H,1-3,5-7,13-14,17,22-24H2,(H,43,50)(H,44,47)(H,45,49)/b12-4+/t25?,27-,30-,31+,40-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 833.03 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,7E,14R,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 25159628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).