5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid

C24H33N7O4 — CID 59754657

About 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid

5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid (PubChem CID 59754657) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid
• PubChem CID: 59754657
• Molecular Formula: C24H33N7O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.26
• IUPAC Name: 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid
• SMILES: Cc1ccc(C)c(/N=N/C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(N)N)C(=O)O)c1
• InChI: InChI=1S/C24H33N7O4/c1-15-10-11-16(2)19(13-15)30-31-24(35)29-20(14-17-7-4-3-5-8-17)21(32)28-18(22(33)34)9-6-12-27-23(25)26/h3-5,7-8,10-11,13,18,20,23,27H,6,9,12,14,25-26H2,1-2H3,(H,28,32)(H,29,35)(H,33,34)/b31-30+
• InChIKey: KRQGLSFYRFZOAE-NVQSTNCTSA-N
• XLogP: 1.85
• TPSA: 184.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid (CID 59754657) is 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid is Cc1ccc(C)c(/N=N/C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(N)N)C(=O)O)c1.

What is the InChIKey of 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid?

The InChIKey is KRQGLSFYRFZOAE-NVQSTNCTSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-15-10-11-16(2)19(13-15)30-31-24(35)29-20(14-17-7-4-3-5-8-17)21(32)28-18(22(33)34)9-6-12-27-23(25)26/h3-5,7-8,10-11,13,18,20,23,27H,6,9,12,14,25-26H2,1-2H3,(H,28,32)(H,29,35)(H,33,34)/b31-30+.

What are the key properties of 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid?

5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid has a molecular weight of 483.57 g/mol, XLogP of 1.85, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylamino)-2-[[2-[(2,5-dimethylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 59754657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).