2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C24H31N5O6 — CID 129215787

About 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 129215787) has the molecular formula C24H31N5O6 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 129215787
• Molecular Formula: C24H31N5O6
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.23
• IUPAC Name: 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: N/C=N/CCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C24H31N5O6/c25-14-27-11-1-2-20(28-22(32)19(26)12-15-3-7-17(30)8-4-15)23(33)29-21(24(34)35)13-16-5-9-18(31)10-6-16/h3-10,14,19-21,30-31H,1-2,11-13,26H2,(H2,25,27)(H,28,32)(H,29,33)(H,34,35)
• InChIKey: CWSRTMYUQSXOMC-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 200.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 129215787) is 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is N/C=N/CCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is CWSRTMYUQSXOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O6/c25-14-27-11-1-2-20(28-22(32)19(26)12-15-3-7-17(30)8-4-15)23(33)29-21(24(34)35)13-16-5-9-18(31)10-6-16/h3-10,14,19-21,30-31H,1-2,11-13,26H2,(H2,25,27)(H,28,32)(H,29,33)(H,34,35).

What are the key properties of 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 485.54 g/mol, XLogP of 0.03, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(aminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 129215787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).