cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C46H52F3N7O8S — CID 58192268

About cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58192268) has the molecular formula C46H52F3N7O8S and a molecular weight of 920.02 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58192268
• Molecular Formula: C46H52F3N7O8S
• Molecular Weight: 920.02 g/mol
• Exact Mass: 919.36
• IUPAC Name: cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: Cn1c2ccccc2c2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)nc(-c3cccc(C(F)(F)F)c3)nc21
• InChI: InChI=1S/C46H52F3N7O8S/c1-44(21-22-44)65(61,62)54-42(59)45-25-29(45)14-6-4-3-5-7-19-33(50-43(60)64-30-16-8-9-17-30)41(58)56-26-31(24-35(56)39(57)53-45)63-40-36-32-18-10-11-20-34(32)55(2)38(36)51-37(52-40)27-13-12-15-28(23-27)46(47,48)49/h6,10-15,18,20,23,29-31,33,35H,3-5,7-9,16-17,19,21-22,24-26H2,1-2H3,(H,50,60)(H,53,57)(H,54,59)/b14-6-/t29-,31+,33-,35-,45+/m0/s1
• InChIKey: KCTUIGYPQWGCFX-ICSAPFRJSA-N
• XLogP: 6.59
• TPSA: 190.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.02
LogP ≤ 5	6.59
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]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58192268) is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is Cn1c2ccccc2c2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)nc(-c3cccc(C(F)(F)F)c3)nc21.

What is the InChIKey of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is KCTUIGYPQWGCFX-ICSAPFRJSA-N. The full InChI is InChI=1S/C46H52F3N7O8S/c1-44(21-22-44)65(61,62)54-42(59)45-25-29(45)14-6-4-3-5-7-19-33(50-43(60)64-30-16-8-9-17-30)41(58)56-26-31(24-35(56)39(57)53-45)63-40-36-32-18-10-11-20-34(32)55(2)38(36)51-37(52-40)27-13-12-15-28(23-27)46(47,48)49/h6,10-15,18,20,23,29-31,33,35H,3-5,7-9,16-17,19,21-22,24-26H2,1-2H3,(H,50,60)(H,53,57)(H,54,59)/b14-6-/t29-,31+,33-,35-,45+/m0/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-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-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-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 920.02 g/mol, XLogP of 6.59, 8 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]-18-[9-methyl-2-[3-(trifluoromethyl)phenyl]pyrimido[4,5-b]indol-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 58192268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).