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

C42H56N6O6S — CID 58213218

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

(1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58213218) has the molecular formula C42H56N6O6S and a molecular weight of 773.01 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58213218
• Molecular Formula: C42H56N6O6S
• Molecular Weight: 773.01 g/mol
• Exact Mass: 772.40
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](Nc4cccc(C(C)(C)C)c4)C(=O)N3C2)nc2ccccc21
• InChI: InChI=1S/C42H56N6O6S/c1-27(2)48-34-20-13-12-18-32(34)44-39(48)54-31-24-35-36(49)45-42(38(51)46-55(52,53)41(6)21-22-41)25-29(42)15-10-8-7-9-11-19-33(37(50)47(35)26-31)43-30-17-14-16-28(23-30)40(3,4)5/h10,12-18,20,23,27,29,31,33,35,43H,7-9,11,19,21-22,24-26H2,1-6H3,(H,45,49)(H,46,51)/b15-10-/t29-,31+,33-,35-,42+/m0/s1
• InChIKey: BPMUCDJKXJQWKA-NALGSQESSA-N
• XLogP: 6.14
• TPSA: 151.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.01
LogP ≤ 5	6.14
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,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58213218) is (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

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

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](Nc4cccc(C(C)(C)C)c4)C(=O)N3C2)nc2ccccc21.

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

The InChIKey is BPMUCDJKXJQWKA-NALGSQESSA-N. The full InChI is InChI=1S/C42H56N6O6S/c1-27(2)48-34-20-13-12-18-32(34)44-39(48)54-31-24-35-36(49)45-42(38(51)46-55(52,53)41(6)21-22-41)25-29(42)15-10-8-7-9-11-19-33(37(50)47(35)26-31)43-30-17-14-16-28(23-30)40(3,4)5/h10,12-18,20,23,27,29,31,33,35,43H,7-9,11,19,21-22,24-26H2,1-6H3,(H,45,49)(H,46,51)/b15-10-/t29-,31+,33-,35-,42+/m0/s1.

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

(1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 773.01 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-14-(3-tert-butylanilino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-(1-propan-2-ylbenzimidazol-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58213218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).