4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid

C26H34N6O6 — CID 73229514

About 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 73229514) has the molecular formula C26H34N6O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 73229514
• Molecular Formula: C26H34N6O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.25
• IUPAC Name: 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C26H34N6O6/c27-19(12-13-22(33)34)23(35)32-21(24(36)31-20(25(37)38)7-4-14-30-26(28)29)15-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-3,5-6,8-11,19-21H,4,7,12-15,27H2,(H,31,36)(H,32,35)(H,33,34)(H,37,38)(H4,28,29,30)
• InChIKey: RNXMFZGFDRHMAL-UHFFFAOYSA-N
• XLogP: 0.20
• TPSA: 223.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid (CID 73229514) is 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCCC(NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RNXMFZGFDRHMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O6/c27-19(12-13-22(33)34)23(35)32-21(24(36)31-20(25(37)38)7-4-14-30-26(28)29)15-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-3,5-6,8-11,19-21H,4,7,12-15,27H2,(H,31,36)(H,32,35)(H,33,34)(H,37,38)(H4,28,29,30).

What are the key properties of 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 526.59 g/mol, XLogP of 0.20, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 73229514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).