2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C23H28ClN7O4 — CID 10164054

About 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10164054) has the molecular formula C23H28ClN7O4 and a molecular weight of 501.98 g/mol. Its IUPAC name is 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10164054
• Molecular Formula: C23H28ClN7O4
• Molecular Weight: 501.98 g/mol
• Exact Mass: 501.19
• IUPAC Name: 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: Cc1ccc(/N=N/C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)O)cc1Cl
• InChI: InChI=1S/C23H28ClN7O4/c1-14-9-10-16(13-17(14)24)30-31-23(35)29-19(12-15-6-3-2-4-7-15)20(32)28-18(21(33)34)8-5-11-27-22(25)26/h2-4,6-7,9-10,13,18-19H,5,8,11-12H2,1H3,(H,28,32)(H,29,35)(H,33,34)(H4,25,26,27)/b31-30+
• InChIKey: SBYYUEKFYCLANX-NVQSTNCTSA-N
• XLogP: 2.68
• TPSA: 184.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.98
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10164054) is 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is Cc1ccc(/N=N/C(=O)NC(Cc2ccccc2)C(=O)NC(CCCN=C(N)N)C(=O)O)cc1Cl.

What is the InChIKey of 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is SBYYUEKFYCLANX-NVQSTNCTSA-N. The full InChI is InChI=1S/C23H28ClN7O4/c1-14-9-10-16(13-17(14)24)30-31-23(35)29-19(12-15-6-3-2-4-7-15)20(32)28-18(21(33)34)8-5-11-27-22(25)26/h2-4,6-7,9-10,13,18-19H,5,8,11-12H2,1H3,(H,28,32)(H,29,35)(H,33,34)(H4,25,26,27)/b31-30+.

What are the key properties of 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 501.98 g/mol, XLogP of 2.68, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10164054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).