(1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C43H53FN4O6S — CID 58176554

About (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176554) has the molecular formula C43H53FN4O6S and a molecular weight of 772.98 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176554
• Molecular Formula: C43H53FN4O6S
• Molecular Weight: 772.98 g/mol
• Exact Mass: 772.37
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1cc(F)cc(C[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5n4C4CCCC4)CN3C2=O)c1
• InChI: InChI=1S/C43H53FN4O6S/c1-28-20-29(23-32(44)21-28)22-30-12-6-4-3-5-7-13-31-25-43(31,40(51)46-55(52,53)42(2)18-19-42)26-38(49)37-24-34(27-47(37)39(30)50)54-41-45-35-16-10-11-17-36(35)48(41)33-14-8-9-15-33/h7,10-11,13,16-17,20-21,23,30-31,33-34,37H,3-6,8-9,12,14-15,18-19,22,24-27H2,1-2H3,(H,46,51)/b13-7-/t30-,31+,34-,37+,43-/m1/s1
• InChIKey: IMDLEVCBTOXAJH-DXQHVMJESA-N
• XLogP: 7.29
• TPSA: 127.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.98
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176554) is (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1cc(F)cc(C[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5n4C4CCCC4)CN3C2=O)c1.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is IMDLEVCBTOXAJH-DXQHVMJESA-N. The full InChI is InChI=1S/C43H53FN4O6S/c1-28-20-29(23-32(44)21-28)22-30-12-6-4-3-5-7-13-31-25-43(31,40(51)46-55(52,53)42(2)18-19-42)26-38(49)37-24-34(27-47(37)39(30)50)54-41-45-35-16-10-11-17-36(35)48(41)33-14-8-9-15-33/h7,10-11,13,16-17,20-21,23,30-31,33-34,37H,3-6,8-9,12,14-15,18-19,22,24-27H2,1-2H3,(H,46,51)/b13-7-/t30-,31+,34-,37+,43-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 772.98 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-18-(1-cyclopentylbenzimidazol-2-yl)oxy-14-[(3-fluoro-5-methylphenyl)methyl]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).