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

C38H43N11O8 — CID 175241291

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

N-[1-[4-[7-(3-aminopropoxy)-5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 175241291) has the molecular formula C38H43N11O8 and a molecular weight of 781.83 g/mol. Its IUPAC name is N-[1-[4-[7-(3-aminopropoxy)-5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[7-(3-aminopropoxy)-5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 175241291
• Molecular Formula: C38H43N11O8
• Molecular Weight: 781.83 g/mol
• Exact Mass: 781.33
• IUPAC Name: N-[1-[4-[7-(3-aminopropoxy)-5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CC=CCn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCN)c21
• InChI: InChI=1S/C38H43N11O8/c1-6-23-31(56-19(3)42-23)35(52)46-37-44-25-15-21(33(40)50)17-27(54-5)29(25)48(37)12-8-9-13-49-30-26(16-22(34(41)51)18-28(30)55-14-10-11-39)45-38(49)47-36(53)32-24(7-2)43-20(4)57-32/h8-9,15-18H,6-7,10-14,39H2,1-5H3,(H2,40,50)(H2,41,51)(H,44,46,52)(H,45,47,53)
• InChIKey: JEHPJBFCECRVBI-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 276.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.83
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[1-[4-[7-(3-aminopropoxy)-5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[1-[4-[7-(3-aminopropoxy)-5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 175241291) is N-[1-[4-[7-(3-aminopropoxy)-5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

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

The canonical SMILES for N-[1-[4-[7-(3-aminopropoxy)-5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CC=CCn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCN)c21.

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

The InChIKey is JEHPJBFCECRVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N11O8/c1-6-23-31(56-19(3)42-23)35(52)46-37-44-25-15-21(33(40)50)17-27(54-5)29(25)48(37)12-8-9-13-49-30-26(16-22(34(41)51)18-28(30)55-14-10-11-39)45-38(49)47-36(53)32-24(7-2)43-20(4)57-32/h8-9,15-18H,6-7,10-14,39H2,1-5H3,(H2,40,50)(H2,41,51)(H,44,46,52)(H,45,47,53).

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

N-[1-[4-[7-(3-aminopropoxy)-5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 781.83 g/mol, XLogP of 3.80, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[7-(3-aminopropoxy)-5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-5-carbamoyl-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 175241291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).