cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H45N7O8S2 — CID 24811156

About cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24811156) has the molecular formula C38H45N7O8S2 and a molecular weight of 791.95 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 24811156
• Molecular Formula: C38H45N7O8S2
• Molecular Weight: 791.95 g/mol
• Exact Mass: 791.28
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ncccc4nc3-c3cccs3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C38H45N7O8S2/c46-33-29-20-25(52-34-31(30-15-9-19-54-30)40-27-14-8-18-39-32(27)42-34)22-45(29)35(47)28(41-37(49)53-24-11-6-7-12-24)13-5-3-1-2-4-10-23-21-38(23,43-33)36(48)44-55(50,51)26-16-17-26/h4,8-10,14-15,18-19,23-26,28-29H,1-3,5-7,11-13,16-17,20-22H2,(H,41,49)(H,43,46)(H,44,48)/b10-4-/t23-,25-,28+,29+,38-/m1/s1
• InChIKey: CPKSWFAFPVFFRP-ZZAONYISSA-N
• XLogP: 4.14
• TPSA: 198.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.95
LogP ≤ 5	4.14
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,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24811156) is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C(N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ncccc4nc3-c3cccs3)CN2C1=O)OC1CCCC1.

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

The InChIKey is CPKSWFAFPVFFRP-ZZAONYISSA-N. The full InChI is InChI=1S/C38H45N7O8S2/c46-33-29-20-25(52-34-31(30-15-9-19-54-30)40-27-14-8-18-39-32(27)42-34)22-45(29)35(47)28(41-37(49)53-24-11-6-7-12-24)13-5-3-1-2-4-10-23-21-38(23,43-33)36(48)44-55(50,51)26-16-17-26/h4,8-10,14-15,18-19,23-26,28-29H,1-3,5-7,11-13,16-17,20-22H2,(H,41,49)(H,43,46)(H,44,48)/b10-4-/t23-,25-,28+,29+,38-/m1/s1.

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

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 791.95 g/mol, XLogP of 4.14, 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,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-(2-thiophen-2-ylpyrido[2,3-b]pyrazin-3-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24811156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).