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

C38H44N10O8 — CID 155786963

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

N-[5-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 155786963) has the molecular formula C38H44N10O8 and a molecular weight of 768.83 g/mol. Its IUPAC name is N-[5-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 155786963
• Molecular Formula: C38H44N10O8
• Molecular Weight: 768.83 g/mol
• Exact Mass: 768.33
• IUPAC Name: N-[5-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)Nc1nc2cc(CN)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
• InChI: InChI=1S/C38H44N10O8/c1-6-24-32(55-20(3)41-24)35(51)45-37-43-26-15-22(19-39)16-28(53-5)30(26)47(37)11-8-9-12-48-31-27(17-23(34(40)50)18-29(31)54-14-10-13-49)44-38(48)46-36(52)33-25(7-2)42-21(4)56-33/h8-9,15-18,49H,6-7,10-14,19,39H2,1-5H3,(H2,40,50)(H,43,45,51)(H,44,46,52)/b9-8+
• InChIKey: VLYPNTTZAYREOQ-CMDGGOBGSA-N
• XLogP: 4.19
• TPSA: 253.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.83
LogP ≤ 5	4.19
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-[5-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[5-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 155786963) is N-[5-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

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

The canonical SMILES for N-[5-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)Nc1nc2cc(CN)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.

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

The InChIKey is VLYPNTTZAYREOQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H44N10O8/c1-6-24-32(55-20(3)41-24)35(51)45-37-43-26-15-22(19-39)16-28(53-5)30(26)47(37)11-8-9-12-48-31-27(17-23(34(40)50)18-29(31)54-14-10-13-49)44-38(48)46-36(52)33-25(7-2)42-21(4)56-33/h8-9,15-18,49H,6-7,10-14,19,39H2,1-5H3,(H2,40,50)(H,43,45,51)(H,44,46,52)/b9-8+.

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

N-[5-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 768.83 g/mol, XLogP of 4.19, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(aminomethyl)-1-[(E)-4-[5-carbamoyl-2-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155786963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).