[4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate

C34H39N9O4 — CID 123334241

About [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate

[4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate (PubChem CID 123334241) has the molecular formula C34H39N9O4 and a molecular weight of 637.75 g/mol. Its IUPAC name is [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate
• PubChem CID: 123334241
• Molecular Formula: C34H39N9O4
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.31
• IUPAC Name: [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate
• SMILES: CC(CCCNC(N)O)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccc(-c3cc(-c4ccccn4)c4nc(N)[nH]c4c3)cn2)cc1
• InChI: InChI=1S/C34H39N9O4/c1-21(6-5-15-38-33(36)45)31(44)40-25-11-8-22(9-12-25)20-47-34(46)43(2)19-26-13-10-23(18-39-26)24-16-27(28-7-3-4-14-37-28)30-29(17-24)41-32(35)42-30/h3-4,7-14,16-18,21,33,38,45H,5-6,15,19-20,36H2,1-2H3,(H,40,44)(H3,35,41,42)
• InChIKey: MUZLTZPZZPECKU-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 197.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate?

The IUPAC name of [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate (CID 123334241) is [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate?

The canonical SMILES for [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate is CC(CCCNC(N)O)C(=O)Nc1ccc(COC(=O)N(C)Cc2ccc(-c3cc(-c4ccccn4)c4nc(N)[nH]c4c3)cn2)cc1.

What is the InChIKey of [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate?

The InChIKey is MUZLTZPZZPECKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9O4/c1-21(6-5-15-38-33(36)45)31(44)40-25-11-8-22(9-12-25)20-47-34(46)43(2)19-26-13-10-23(18-39-26)24-16-27(28-7-3-4-14-37-28)30-29(17-24)41-32(35)42-30/h3-4,7-14,16-18,21,33,38,45H,5-6,15,19-20,36H2,1-2H3,(H,40,44)(H3,35,41,42).

What are the key properties of [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate?

[4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate has a molecular weight of 637.75 g/mol, XLogP of 4.22, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 123334241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).