cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C44H57N7O8S2 — CID 42633707

About cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 42633707) has the molecular formula C44H57N7O8S2 and a molecular weight of 876.11 g/mol. Its IUPAC name is cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 42633707
• Molecular Formula: C44H57N7O8S2
• Molecular Weight: 876.11 g/mol
• Exact Mass: 875.37
• IUPAC Name: cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CN(C)CCC[C@H]1[C@H](Oc2nc3ccccc3nc2-c2cccs2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCCC(NC(=O)OC3CCCC3)C(=O)N21
• InChI: InChI=1S/C44H57N7O8S2/c1-50(2)24-12-20-34-36(59-40-38(37-21-13-25-60-37)45-31-17-10-11-18-32(31)46-40)26-35-39(52)48-44(42(54)49-61(56,57)30-22-23-30)27-28(44)14-6-4-3-5-7-19-33(41(53)51(34)35)47-43(55)58-29-15-8-9-16-29/h6,10-11,13-14,17-18,21,25,28-30,33-36H,3-5,7-9,12,15-16,19-20,22-24,26-27H2,1-2H3,(H,47,55)(H,48,52)(H,49,54)/b14-6-/t28?,33?,34-,35?,36+,44?/m0/s1
• InChIKey: BNCHEJGKNKYIPJ-HLTLKCPCSA-N
• XLogP: 5.46
• TPSA: 189.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.11
LogP ≤ 5	5.46
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-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 42633707) is cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CN(C)CCC[C@H]1[C@H](Oc2nc3ccccc3nc2-c2cccs2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCCC(NC(=O)OC3CCCC3)C(=O)N21.

What is the InChIKey of cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is BNCHEJGKNKYIPJ-HLTLKCPCSA-N. The full InChI is InChI=1S/C44H57N7O8S2/c1-50(2)24-12-20-34-36(59-40-38(37-21-13-25-60-37)45-31-17-10-11-18-32(31)46-40)26-35-39(52)48-44(42(54)49-61(56,57)30-22-23-30)27-28(44)14-6-4-3-5-7-19-33(41(53)51(34)35)47-43(55)58-29-15-8-9-16-29/h6,10-11,13-14,17-18,21,25,28-30,33-36H,3-5,7-9,12,15-16,19-20,22-24,26-27H2,1-2H3,(H,47,55)(H,48,52)(H,49,54)/b14-6-/t28?,33?,34-,35?,36+,44?/m0/s1.

What are the key properties of cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 876.11 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(7Z,17S,18R)-4-(cyclopropylsulfonylcarbamoyl)-17-[3-(dimethylamino)propyl]-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 42633707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).