(11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C48H65N15O8 — CID 146436051

About (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146436051) has the molecular formula C48H65N15O8 and a molecular weight of 980.14 g/mol. Its IUPAC name is (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 146436051
• Molecular Formula: C48H65N15O8
• Molecular Weight: 980.14 g/mol
• Exact Mass: 979.51
• IUPAC Name: (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)O)cc(OCCCN(C)C(=O)CN3CCOCC3)c2n1CCC[C@H]1CN(CCOC)c2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
• InChI: InChI=1S/C48H65N15O8/c1-7-61-37(21-29(3)55-61)45(67)53-47-51-35-24-32(44(50)66)26-39(71-17-10-12-57(5)40(64)28-58-14-19-70-20-15-58)42(35)60(47)13-9-11-33-27-59(16-18-69-6)36-25-31(43(49)65)23-34-41(36)63(33)48(52-34)54-46(68)38-22-30(4)56-62(38)8-2/h21-26,33,44,66H,7-20,27-28,50H2,1-6H3,(H2,49,65)(H,51,53,67)(H,52,54,68)/t33-,44?/m0/s1
• InChIKey: FHGUXWKIXFIRPZ-WPTVCOTBSA-N
• XLogP: 3.04
• TPSA: 273.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.14
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The IUPAC name of (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146436051) is (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

What is the SMILES notation for (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)O)cc(OCCCN(C)C(=O)CN3CCOCC3)c2n1CCC[C@H]1CN(CCOC)c2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.

What is the InChIKey of (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is FHGUXWKIXFIRPZ-WPTVCOTBSA-N. The full InChI is InChI=1S/C48H65N15O8/c1-7-61-37(21-29(3)55-61)45(67)53-47-51-35-24-32(44(50)66)26-39(71-17-10-12-57(5)40(64)28-58-14-19-70-20-15-58)42(35)60(47)13-9-11-33-27-59(16-18-69-6)36-25-31(43(49)65)23-34-41(36)63(33)48(52-34)54-46(68)38-22-30(4)56-62(38)8-2/h21-26,33,44,66H,7-20,27-28,50H2,1-6H3,(H2,49,65)(H,51,53,67)(H,52,54,68)/t33-,44?/m0/s1.

What are the key properties of (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

(11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 980.14 g/mol, XLogP of 3.04, 22 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-[3-[5-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[methyl-(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146436051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).