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

C43H56N6O7S — CID 58212835

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

(1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58212835) has the molecular formula C43H56N6O7S and a molecular weight of 801.02 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58212835
• Molecular Formula: C43H56N6O7S
• Molecular Weight: 801.02 g/mol
• Exact Mass: 800.39
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)CC(=O)c1cccc2c1nc(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](Nc4ccccc4)C(=O)N3C1)n2C(C)C
• InChI: InChI=1S/C43H56N6O7S/c1-27(2)23-36(50)32-18-14-20-34-37(32)45-41(49(34)28(3)4)56-31-24-35-38(51)46-43(40(53)47-57(54,55)42(5)21-22-42)25-29(43)15-10-7-6-8-13-19-33(39(52)48(35)26-31)44-30-16-11-9-12-17-30/h9-12,14-18,20,27-29,31,33,35,44H,6-8,13,19,21-26H2,1-5H3,(H,46,51)(H,47,53)/b15-10-/t29-,31+,33-,35-,43+/m0/s1
• InChIKey: POCDATLOGZOIRX-HWWYOXRTSA-N
• XLogP: 6.07
• TPSA: 168.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.02
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58212835) is (1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-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-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)CC(=O)c1cccc2c1nc(O[C@@H]1C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](Nc4ccccc4)C(=O)N3C1)n2C(C)C.

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

The InChIKey is POCDATLOGZOIRX-HWWYOXRTSA-N. The full InChI is InChI=1S/C43H56N6O7S/c1-27(2)23-36(50)32-18-14-20-34-37(32)45-41(49(34)28(3)4)56-31-24-35-38(51)46-43(40(53)47-57(54,55)42(5)21-22-42)25-29(43)15-10-7-6-8-13-19-33(39(52)48(35)26-31)44-30-16-11-9-12-17-30/h9-12,14-18,20,27-29,31,33,35,44H,6-8,13,19,21-26H2,1-5H3,(H,46,51)(H,47,53)/b15-10-/t29-,31+,33-,35-,43+/m0/s1.

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

(1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 801.02 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-14-anilino-18-[4-(3-methylbutanoyl)-1-propan-2-ylbenzimidazol-2-yl]oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58212835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).