N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C40H48N12O6 — CID 154942647

About N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 154942647) has the molecular formula C40H48N12O6 and a molecular weight of 792.90 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 154942647
• Molecular Formula: C40H48N12O6
• Molecular Weight: 792.90 g/mol
• Exact Mass: 792.38
• IUPAC Name: N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN(C)CC)c2n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21
• InChI: InChI=1S/C40H48N12O6/c1-7-27-34(58-24(5)43-27)38(56)47-40-45-29-21-26(36(42)54)22-32(57-18-12-15-49(6)8-2)33(29)51(40)17-11-10-16-50-30-14-13-25(35(41)53)20-28(30)44-39(50)46-37(55)31-19-23(4)48-52(31)9-3/h10-11,13-14,19-22H,7-9,12,15-18H2,1-6H3,(H2,41,53)(H2,42,54)(H,44,46,55)(H,45,47,56)
• InChIKey: BTSQLUUHCPZEHT-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 236.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.90
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 154942647) is N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN(C)CC)c2n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21.

What is the InChIKey of N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is BTSQLUUHCPZEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N12O6/c1-7-27-34(58-24(5)43-27)38(56)47-40-45-29-21-26(36(42)54)22-32(57-18-12-15-49(6)8-2)33(29)51(40)17-11-10-16-50-30-14-13-25(35(41)53)20-28(30)44-39(50)46-37(55)31-19-23(4)48-52(31)9-3/h10-11,13-14,19-22H,7-9,12,15-18H2,1-6H3,(H2,41,53)(H2,42,54)(H,44,46,55)(H,45,47,56).

What are the key properties of N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 792.90 g/mol, XLogP of 4.45, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-[3-[ethyl(methyl)amino]propoxy]benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 154942647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).