2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid

C24H30ClN7O4 — CID 59754638

About 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid

2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid (PubChem CID 59754638) has the molecular formula C24H30ClN7O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid
• PubChem CID: 59754638
• Molecular Formula: C24H30ClN7O4
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.20
• IUPAC Name: 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid
• SMILES: Cc1ccc(/N=N/C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCN=C(N)N)C(=O)O)cc1Cl
• InChI: InChI=1S/C24H30ClN7O4/c1-15-10-11-17(14-18(15)25)31-32-24(36)30-20(13-16-7-3-2-4-8-16)21(33)29-19(22(34)35)9-5-6-12-28-23(26)27/h2-4,7-8,10-11,14,19-20H,5-6,9,12-13H2,1H3,(H,29,33)(H,30,36)(H,34,35)(H4,26,27,28)/b32-31+
• InChIKey: FQVPKEDEGRQCJU-QNEJGDQOSA-N
• XLogP: 3.07
• TPSA: 184.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	3.07
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]-6-(diaminomethylideneamino)hexanoic acid?

The IUPAC name of 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid (CID 59754638) is 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid.

What is the SMILES notation for 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid?

The canonical SMILES for 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid is Cc1ccc(/N=N/C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCN=C(N)N)C(=O)O)cc1Cl.

What is the InChIKey of 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid?

The InChIKey is FQVPKEDEGRQCJU-QNEJGDQOSA-N. The full InChI is InChI=1S/C24H30ClN7O4/c1-15-10-11-17(14-18(15)25)31-32-24(36)30-20(13-16-7-3-2-4-8-16)21(33)29-19(22(34)35)9-5-6-12-28-23(26)27/h2-4,7-8,10-11,14,19-20H,5-6,9,12-13H2,1H3,(H,29,33)(H,30,36)(H,34,35)(H4,26,27,28)/b32-31+.

What are the key properties of 2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid?

2-[[2-[(3-chloro-4-methylphenyl)iminocarbamoylamino]-3-phenylpropanoyl]amino]-6-(diaminomethylideneamino)hexanoic acid has a molecular weight of 516.00 g/mol, XLogP of 3.07, 12 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]-6-(diaminomethylideneamino)hexanoic acid is sourced from PubChem (CID 59754638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).