cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C45H55N7O9S2 — CID 123647929

About cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 123647929) has the molecular formula C45H55N7O9S2 and a molecular weight of 902.11 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 123647929
• Molecular Formula: C45H55N7O9S2
• Molecular Weight: 902.11 g/mol
• Exact Mass: 901.35
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)(C)c1csc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)n1
• InChI: InChI=1S/C45H55N7O9S2/c1-43(2,3)33-25-62-39(47-33)36-48-34-29-17-12-13-19-32(29)61-35(34)38(49-36)59-28-22-31-37(53)50-45(41(55)51-63(57,58)44(4)20-21-44)23-26(45)14-8-6-5-7-9-18-30(40(54)52(31)24-28)46-42(56)60-27-15-10-11-16-27/h8,12-14,17,19,25-28,30-31H,5-7,9-11,15-16,18,20-24H2,1-4H3,(H,46,56)(H,50,53)(H,51,55)/t26-,28-,30+,31+,45-/m1/s1
• InChIKey: IOCFKMBMZOFFAK-BGSWUBTMSA-N
• XLogP: 6.58
• TPSA: 212.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.11
LogP ≤ 5	6.58
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,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123647929) is cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)(C)c1csc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccccc4c3n2)n1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is IOCFKMBMZOFFAK-BGSWUBTMSA-N. The full InChI is InChI=1S/C45H55N7O9S2/c1-43(2,3)33-25-62-39(47-33)36-48-34-29-17-12-13-19-32(29)61-35(34)38(49-36)59-28-22-31-37(53)50-45(41(55)51-63(57,58)44(4)20-21-44)23-26(45)14-8-6-5-7-9-18-30(40(54)52(31)24-28)46-42(56)60-27-15-10-11-16-27/h8,12-14,17,19,25-28,30-31H,5-7,9-11,15-16,18,20-24H2,1-4H3,(H,46,56)(H,50,53)(H,51,55)/t26-,28-,30+,31+,45-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 902.11 g/mol, XLogP of 6.58, 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,14S,18R)-18-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 123647929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).