cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C46H50F3N5O10S — CID 58192172

About cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58192172) has the molecular formula C46H50F3N5O10S and a molecular weight of 921.99 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58192172
• Molecular Formula: C46H50F3N5O10S
• Molecular Weight: 921.99 g/mol
• Exact Mass: 921.32
• IUPAC Name: cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2/C=C\CCCCC[C@H](NC(=O)OC2CCCC2)C(=O)N2C[C@H](Oc4cc(-c5ccc(OC(F)(F)F)cc5)nc5c4oc4ccccc45)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C46H50F3N5O10S/c1-44(21-22-44)65(59,60)53-42(57)45-25-28(45)11-5-3-2-4-6-15-33(51-43(58)62-29-12-7-8-13-29)41(56)54-26-31(23-35(54)40(55)52-45)61-37-24-34(27-17-19-30(20-18-27)64-46(47,48)49)50-38-32-14-9-10-16-36(32)63-39(37)38/h5,9-11,14,16-20,24,28-29,31,33,35H,2-4,6-8,12-13,15,21-23,25-26H2,1H3,(H,51,58)(H,52,55)(H,53,57)/b11-5-/t28-,31+,33-,35-,45+/m0/s1
• InChIKey: FVSMPUYYWKHSEI-LXSXRPKFSA-N
• XLogP: 7.33
• TPSA: 195.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.99
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58192172) is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-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,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2/C=C\CCCCC[C@H](NC(=O)OC2CCCC2)C(=O)N2C[C@H](Oc4cc(-c5ccc(OC(F)(F)F)cc5)nc5c4oc4ccccc45)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is FVSMPUYYWKHSEI-LXSXRPKFSA-N. The full InChI is InChI=1S/C46H50F3N5O10S/c1-44(21-22-44)65(59,60)53-42(57)45-25-28(45)11-5-3-2-4-6-15-33(51-43(58)62-29-12-7-8-13-29)41(56)54-26-31(23-35(54)40(55)52-45)61-37-24-34(27-17-19-30(20-18-27)64-46(47,48)49)50-38-32-14-9-10-16-36(32)63-39(37)38/h5,9-11,14,16-20,24,28-29,31,33,35H,2-4,6-8,12-13,15,21-23,25-26H2,1H3,(H,51,58)(H,52,55)(H,53,57)/b11-5-/t28-,31+,33-,35-,45+/m0/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 921.99 g/mol, XLogP of 7.33, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-[4-(trifluoromethoxy)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58192172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).