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

C31H28N10O8 — CID 171430651

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

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-methoxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 171430651) has the molecular formula C31H28N10O8 and a molecular weight of 668.63 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-methoxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-methoxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
• PubChem CID: 171430651
• Molecular Formula: C31H28N10O8
• Molecular Weight: 668.63 g/mol
• Exact Mass: 668.21
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-methoxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
• SMILES: COc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)no3)n(C/C=C/Cn3c(NC(=O)c4cc(C)no4)nc4cc(C(N)=O)cc(O)c43)c12
• InChI: InChI=1S/C31H28N10O8/c1-14-8-22(48-38-14)28(45)36-30-34-18-10-16(26(32)43)12-20(42)24(18)40(30)6-4-5-7-41-25-19(11-17(27(33)44)13-21(25)47-3)35-31(41)37-29(46)23-9-15(2)39-49-23/h4-5,8-13,42H,6-7H2,1-3H3,(H2,32,43)(H2,33,44)(H,34,36,45)(H,35,37,46)/b5-4+
• InChIKey: QUSONRMCIBHYQG-SNAWJCMRSA-N
• XLogP: 2.65
• TPSA: 261.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.63
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-methoxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide (CID 171430651) is N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-methoxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide.

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

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-methoxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide is COc1cc(C(N)=O)cc2nc(NC(=O)c3cc(C)no3)n(C/C=C/Cn3c(NC(=O)c4cc(C)no4)nc4cc(C(N)=O)cc(O)c43)c12.

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

The InChIKey is QUSONRMCIBHYQG-SNAWJCMRSA-N. The full InChI is InChI=1S/C31H28N10O8/c1-14-8-22(48-38-14)28(45)36-30-34-18-10-16(26(32)43)12-20(42)24(18)40(30)6-4-5-7-41-25-19(11-17(27(33)44)13-21(25)47-3)35-31(41)37-29(46)23-9-15(2)39-49-23/h4-5,8-13,42H,6-7H2,1-3H3,(H2,32,43)(H2,33,44)(H,34,36,45)(H,35,37,46)/b5-4+.

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

N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-methoxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 668.63 g/mol, XLogP of 2.65, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[(E)-4-[5-carbamoyl-7-methoxy-2-[(3-methyl-1,2-oxazole-5-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazol-2-yl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 171430651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).