cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C44H48F3N7O9S — CID 58192105

About cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58192105) has the molecular formula C44H48F3N7O9S and a molecular weight of 907.97 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58192105
• Molecular Formula: C44H48F3N7O9S
• Molecular Weight: 907.97 g/mol
• Exact Mass: 907.32
• IUPAC Name: cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: Cc1nc(C(F)(F)F)ccc1-c1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2oc3ccccc3c2n1
• InChI: InChI=1S/C44H48F3N7O9S/c1-24-29(19-20-34(48-24)44(45,46)47)37-50-35-30-14-9-10-16-33(30)63-36(35)39(51-37)61-27-21-32-38(55)52-43(41(57)53-64(59,60)28-17-18-28)22-25(43)11-5-3-2-4-6-15-31(40(56)54(32)23-27)49-42(58)62-26-12-7-8-13-26/h5,9-11,14,16,19-20,25-28,31-32H,2-4,6-8,12-13,15,17-18,21-23H2,1H3,(H,49,58)(H,52,55)(H,53,57)/b11-5-/t25-,27+,31-,32-,43+/m0/s1
• InChIKey: XNNBQTNCPGOIAC-QRSJDWMLSA-N
• XLogP: 6.15
• TPSA: 212.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.97
LogP ≤ 5	6.15
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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58192105) is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is Cc1nc(C(F)(F)F)ccc1-c1nc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2oc3ccccc3c2n1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is XNNBQTNCPGOIAC-QRSJDWMLSA-N. The full InChI is InChI=1S/C44H48F3N7O9S/c1-24-29(19-20-34(48-24)44(45,46)47)37-50-35-30-14-9-10-16-33(30)63-36(35)39(51-37)61-27-21-32-38(55)52-43(41(57)53-64(59,60)28-17-18-28)22-25(43)11-5-3-2-4-6-15-31(40(56)54(32)23-27)49-42(58)62-26-12-7-8-13-26/h5,9-11,14,16,19-20,25-28,31-32H,2-4,6-8,12-13,15,17-18,21-23H2,1H3,(H,49,58)(H,52,55)(H,53,57)/b11-5-/t25-,27+,31-,32-,43+/m0/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 907.97 g/mol, XLogP of 6.15, 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,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[[2-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58192105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).