1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

C33H34N8O3 — CID 25025451

About 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide

1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 25025451) has the molecular formula C33H34N8O3 and a molecular weight of 590.69 g/mol. Its IUPAC name is 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 25025451
• Molecular Formula: C33H34N8O3
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.28
• IUPAC Name: 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
• SMILES: Cc1ccccc1Oc1cccc(-c2nc3cc(C(=O)NCc4cccnc4)ccc3n2[C@H](CCCN=C(N)N)C(N)=O)c1
• InChI: InChI=1S/C33H34N8O3/c1-21-7-2-3-12-29(21)44-25-10-4-9-23(17-25)31-40-26-18-24(32(43)39-20-22-8-5-15-37-19-22)13-14-27(26)41(31)28(30(34)42)11-6-16-38-33(35)36/h2-5,7-10,12-15,17-19,28H,6,11,16,20H2,1H3,(H2,34,42)(H,39,43)(H4,35,36,38)/t28-/m1/s1
• InChIKey: ZBRXVPMKGZHAJE-MUUNZHRXSA-N
• XLogP: 4.21
• TPSA: 176.53 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	590.69
LogP ≤ 5	4.21
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-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide (CID 25025451) is 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is Cc1ccccc1Oc1cccc(-c2nc3cc(C(=O)NCc4cccnc4)ccc3n2[C@H](CCCN=C(N)N)C(N)=O)c1.

What is the InChIKey of 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is ZBRXVPMKGZHAJE-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H34N8O3/c1-21-7-2-3-12-29(21)44-25-10-4-9-23(17-25)31-40-26-18-24(32(43)39-20-22-8-5-15-37-19-22)13-14-27(26)41(31)28(30(34)42)11-6-16-38-33(35)36/h2-5,7-10,12-15,17-19,28H,6,11,16,20H2,1H3,(H2,34,42)(H,39,43)(H4,35,36,38)/t28-/m1/s1.

What are the key properties of 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide?

1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 590.69 g/mol, XLogP of 4.21, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(2-methylphenoxy)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 25025451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).