(1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C39H50N6O6S — CID 91382425

About (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91382425) has the molecular formula C39H50N6O6S and a molecular weight of 730.93 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 91382425
• Molecular Formula: C39H50N6O6S
• Molecular Weight: 730.93 g/mol
• Exact Mass: 730.35
• IUPAC Name: (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1cccc2c1nc(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4C=CCCCCC[C@H](Nc4ccccc4)C(=O)N3C1)n2C(C)C
• InChI: InChI=1S/C39H50N6O6S/c1-25(2)45-31-19-13-14-26(3)33(31)41-37(45)51-29-22-32-34(46)42-39(36(48)43-52(49,50)38(4)20-21-38)23-27(39)15-9-6-5-7-12-18-30(35(47)44(32)24-29)40-28-16-10-8-11-17-28/h8-11,13-17,19,25,27,29-30,32,40H,5-7,12,18,20-24H2,1-4H3,(H,42,46)(H,43,48)/t27-,29-,30+,32+,39-/m1/s1
• InChIKey: AYUQSTQBKNWVJS-XUBQHVPHSA-N
• XLogP: 5.15
• TPSA: 151.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.93
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91382425) is (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1cccc2c1nc(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4C=CCCCCC[C@H](Nc4ccccc4)C(=O)N3C1)n2C(C)C.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is AYUQSTQBKNWVJS-XUBQHVPHSA-N. The full InChI is InChI=1S/C39H50N6O6S/c1-25(2)45-31-19-13-14-26(3)33(31)41-37(45)51-29-22-32-34(46)42-39(36(48)43-52(49,50)38(4)20-21-38)23-27(39)15-9-6-5-7-12-18-30(35(47)44(32)24-29)40-28-16-10-8-11-17-28/h8-11,13-17,19,25,27,29-30,32,40H,5-7,12,18,20-24H2,1-4H3,(H,42,46)(H,43,48)/t27-,29-,30+,32+,39-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 730.93 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-anilino-N-(1-methylcyclopropyl)sulfonyl-18-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91382425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).