14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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

C41H55N7O6S2 — CID 77299797

About 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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

14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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 77299797) has the molecular formula C41H55N7O6S2 and a molecular weight of 806.07 g/mol. Its IUPAC name is 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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: 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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: 77299797
• Molecular Formula: C41H55N7O6S2
• Molecular Weight: 806.07 g/mol
• Exact Mass: 805.37
• IUPAC Name: 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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)n1c(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCCC(N)C(=O)N3C2)nc2c(-c3nc(C4CCCCC4)cs3)cccc21
• InChI: InChI=1S/C41H55N7O6S2/c1-25(2)48-32-18-12-16-29(36-43-31(24-55-36)26-13-8-7-9-14-26)34(32)44-39(48)54-28-21-33-35(49)45-41(38(51)46-56(52,53)40(3)19-20-40)22-27(41)15-10-5-4-6-11-17-30(42)37(50)47(33)23-28/h10,12,15-16,18,24-28,30,33H,4-9,11,13-14,17,19-23,42H2,1-3H3,(H,45,49)(H,46,51)
• InChIKey: NTZXOKIXUWYJHN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 178.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.07
LogP ≤ 5	5.86
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 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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 77299797) is 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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)n1c(OC2CC3C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCCC(N)C(=O)N3C2)nc2c(-c3nc(C4CCCCC4)cs3)cccc21.

What is the InChIKey of 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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 NTZXOKIXUWYJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N7O6S2/c1-25(2)48-32-18-12-16-29(36-43-31(24-55-36)26-13-8-7-9-14-26)34(32)44-39(48)54-28-21-33-35(49)45-41(38(51)46-56(52,53)40(3)19-20-40)22-27(41)15-10-5-4-6-11-17-30(42)37(50)47(33)23-28/h10,12,15-16,18,24-28,30,33H,4-9,11,13-14,17,19-23,42H2,1-3H3,(H,45,49)(H,46,51).

What are the key properties of 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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?

14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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 806.07 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-amino-18-[4-(4-cyclohexyl-1,3-thiazol-2-yl)-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 77299797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).