1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide

C33H33N7O4 — CID 59819688

About 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide

1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide (PubChem CID 59819688) has the molecular formula C33H33N7O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide
• PubChem CID: 59819688
• Molecular Formula: C33H33N7O4
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.26
• IUPAC Name: 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide
• SMILES: COc1ccc(NC(=O)c2ccc3c(c2)nc(-c2ccccc2Oc2ccccc2)n3[C@@H](CCCN=C(N)N)C(N)=O)cc1
• InChI: InChI=1S/C33H33N7O4/c1-43-23-16-14-22(15-17-23)38-32(42)21-13-18-27-26(20-21)39-31(40(27)28(30(34)41)11-7-19-37-33(35)36)25-10-5-6-12-29(25)44-24-8-3-2-4-9-24/h2-6,8-10,12-18,20,28H,7,11,19H2,1H3,(H2,34,41)(H,38,42)(H4,35,36,37)/t28-/m0/s1
• InChIKey: AOVMXFFEJHTOSZ-NDEPHWFRSA-N
• XLogP: 4.84
• TPSA: 172.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide?

The IUPAC name of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide (CID 59819688) is 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide is COc1ccc(NC(=O)c2ccc3c(c2)nc(-c2ccccc2Oc2ccccc2)n3[C@@H](CCCN=C(N)N)C(N)=O)cc1.

What is the InChIKey of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide?

The InChIKey is AOVMXFFEJHTOSZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H33N7O4/c1-43-23-16-14-22(15-17-23)38-32(42)21-13-18-27-26(20-21)39-31(40(27)28(30(34)41)11-7-19-37-33(35)36)25-10-5-6-12-29(25)44-24-8-3-2-4-9-24/h2-6,8-10,12-18,20,28H,7,11,19H2,1H3,(H2,34,41)(H,38,42)(H4,35,36,37)/t28-/m0/s1.

What are the key properties of 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide?

1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide has a molecular weight of 591.67 g/mol, XLogP of 4.84, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N-(4-methoxyphenyl)-2-(2-phenoxyphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59819688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).