cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C37H46N8O8S2 — CID 24811540

About cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 24811540) has the molecular formula C37H46N8O8S2 and a molecular weight of 794.96 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 24811540
• Molecular Formula: C37H46N8O8S2
• Molecular Weight: 794.96 g/mol
• Exact Mass: 794.29
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: Cn1ncc2nc(-c3cccs3)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)nc21
• InChI: InChI=1S/C37H46N8O8S2/c1-44-31-27(20-38-44)39-30(29-14-9-17-54-29)33(41-31)52-24-18-28-32(46)42-37(35(48)43-55(50,51)25-15-16-25)19-22(37)10-5-3-2-4-6-13-26(34(47)45(28)21-24)40-36(49)53-23-11-7-8-12-23/h5,9-10,14,17,20,22-26,28H,2-4,6-8,11-13,15-16,18-19,21H2,1H3,(H,40,49)(H,42,46)(H,43,48)/b10-5-/t22-,24-,26+,28+,37-/m1/s1
• InChIKey: LGZZXIYWAQIQOT-QYMHQNGJSA-N
• XLogP: 3.48
• TPSA: 203.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.96
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 24811540) is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-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,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is Cn1ncc2nc(-c3cccs3)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)nc21.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is LGZZXIYWAQIQOT-QYMHQNGJSA-N. The full InChI is InChI=1S/C37H46N8O8S2/c1-44-31-27(20-38-44)39-30(29-14-9-17-54-29)33(41-31)52-24-18-28-32(46)42-37(35(48)43-55(50,51)25-15-16-25)19-22(37)10-5-3-2-4-6-13-26(34(47)45(28)21-24)40-36(49)53-23-11-7-8-12-23/h5,9-10,14,17,20,22-26,28H,2-4,6-8,11-13,15-16,18-19,21H2,1H3,(H,40,49)(H,42,46)(H,43,48)/b10-5-/t22-,24-,26+,28+,37-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 794.96 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(1-methyl-5-thiophen-2-ylpyrazolo[4,5-b]pyrazin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 24811540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).