methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate

C30H34N8O6 — CID 168843804

About methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate

methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate (PubChem CID 168843804) has the molecular formula C30H34N8O6 and a molecular weight of 602.65 g/mol. Its IUPAC name is methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate
• PubChem CID: 168843804
• Molecular Formula: C30H34N8O6
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.26
• IUPAC Name: methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate
• SMILES: COC(=O)c1cc(OC)c2c(c1)nc(N)n2C/C=C/Cn1c(N)nc2cc(C(N)=O)cc(OCC#CCN3CCOCC3)c21
• InChI: InChI=1S/C30H34N8O6/c1-41-23-18-20(28(40)42-2)16-22-25(23)37(29(32)35-22)8-3-4-9-38-26-21(34-30(38)33)15-19(27(31)39)17-24(26)44-12-6-5-7-36-10-13-43-14-11-36/h3-4,15-18H,7-14H2,1-2H3,(H2,31,39)(H2,32,35)(H2,33,34)/b4-3+
• InChIKey: OLOTYOCIORJWFJ-ONEGZZNKSA-N
• XLogP: 1.42
• TPSA: 188.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate?

The IUPAC name of methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate (CID 168843804) is methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1)nc(N)n2C/C=C/Cn1c(N)nc2cc(C(N)=O)cc(OCC#CCN3CCOCC3)c21.

What is the InChIKey of methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate?

The InChIKey is OLOTYOCIORJWFJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H34N8O6/c1-41-23-18-20(28(40)42-2)16-22-25(23)37(29(32)35-22)8-3-4-9-38-26-21(34-30(38)33)15-19(27(31)39)17-24(26)44-12-6-5-7-36-10-13-43-14-11-36/h3-4,15-18H,7-14H2,1-2H3,(H2,31,39)(H2,32,35)(H2,33,34)/b4-3+.

What are the key properties of methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate?

methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate has a molecular weight of 602.65 g/mol, XLogP of 1.42, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-1-[(E)-4-[2-amino-5-carbamoyl-7-(4-morpholin-4-ylbut-2-ynoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxylate is sourced from PubChem (CID 168843804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).