1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide

C39H46N12O7 — CID 139312806

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide (PubChem CID 139312806) has the molecular formula C39H46N12O7 and a molecular weight of 794.87 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide
• PubChem CID: 139312806
• Molecular Formula: C39H46N12O7
• Molecular Weight: 794.87 g/mol
• Exact Mass: 794.36
• IUPAC Name: 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3COC3)c2n1C/C=C/Cn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
• InChI: InChI=1S/C39H46N12O7/c1-6-50-28(12-21(3)46-50)36(54)44-38-42-26-14-24(34(40)52)16-30(56-5)32(26)48(38)10-8-9-11-49-33-27(15-25(35(41)53)17-31(33)58-20-23-18-57-19-23)43-39(49)45-37(55)29-13-22(4)47-51(29)7-2/h8-9,12-17,23,36,54H,6-7,10-11,18-20H2,1-5H3,(H2,40,52)(H2,41,53)(H,42,44)(H,43,45,55)/b9-8+
• InChIKey: YIHDXTHETJIJOQ-CMDGGOBGSA-N
• XLogP: 3.28
• TPSA: 246.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.87
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide?

The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide (CID 139312806) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide?

The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3COC3)c2n1C/C=C/Cn1c(NC(O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21.

What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide?

The InChIKey is YIHDXTHETJIJOQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C39H46N12O7/c1-6-50-28(12-21(3)46-50)36(54)44-38-42-26-14-24(34(40)52)16-30(56-5)32(26)48(38)10-8-9-11-49-33-27(15-25(35(41)53)17-31(33)58-20-23-18-57-19-23)43-39(49)45-37(55)29-13-22(4)47-51(29)7-2/h8-9,12-17,23,36,54H,6-7,10-11,18-20H2,1-5H3,(H2,40,52)(H2,41,53)(H,42,44)(H,43,45,55)/b9-8+.

What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide?

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide has a molecular weight of 794.87 g/mol, XLogP of 3.28, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(oxetan-3-ylmethoxy)benzimidazol-1-yl]but-2-enyl]-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-methoxybenzimidazole-5-carboxamide is sourced from PubChem (CID 139312806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).