(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C46H58N14O8 — CID 146435702

About (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146435702) has the molecular formula C46H58N14O8 and a molecular weight of 935.06 g/mol. Its IUPAC name is (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 146435702
• Molecular Formula: C46H58N14O8
• Molecular Weight: 935.06 g/mol
• Exact Mass: 934.46
• IUPAC Name: (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCNC(=O)CN3CCC(OC)CC3)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
• InChI: InChI=1S/C46H58N14O8/c1-6-58-34(18-26(3)54-58)43(64)52-45-50-32-20-28(41(47)62)22-36(67-17-9-13-49-38(61)24-56-15-11-31(66-5)12-16-56)39(32)57(45)14-8-10-30-25-68-37-23-29(42(48)63)21-33-40(37)60(30)46(51-33)53-44(65)35-19-27(4)55-59(35)7-2/h18-23,30-31H,6-17,24-25H2,1-5H3,(H2,47,62)(H2,48,63)(H,49,61)(H,50,52,64)(H,51,53,65)/t30-/m0/s1
• InChIKey: JELFXUHJTMPRRM-PMERELPUSA-N
• XLogP: 3.55
• TPSA: 275.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.06
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The IUPAC name of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146435702) is (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

What is the SMILES notation for (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCNC(=O)CN3CCC(OC)CC3)c2n1CCC[C@H]1COc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.

What is the InChIKey of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is JELFXUHJTMPRRM-PMERELPUSA-N. The full InChI is InChI=1S/C46H58N14O8/c1-6-58-34(18-26(3)54-58)43(64)52-45-50-32-20-28(41(47)62)22-36(67-17-9-13-49-38(61)24-56-15-11-31(66-5)12-16-56)39(32)57(45)14-8-10-30-25-68-37-23-29(42(48)63)21-33-40(37)60(30)46(51-33)53-44(65)35-19-27(4)55-59(35)7-2/h18-23,30-31H,6-17,24-25H2,1-5H3,(H2,47,62)(H2,48,63)(H,49,61)(H,50,52,64)(H,51,53,65)/t30-/m0/s1.

What are the key properties of (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 935.06 g/mol, XLogP of 3.55, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[[2-(4-methoxypiperidin-1-yl)acetyl]amino]propoxy]benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146435702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).