2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

C26H35N7O6 — CID 19952829

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 19952829) has the molecular formula C26H35N7O6 and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 19952829
• Molecular Formula: C26H35N7O6
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.26
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C26H35N7O6/c27-19(13-17-8-10-18(34)11-9-17)23(36)31-15-22(35)32-20(7-4-12-30-26(28)29)24(37)33-21(25(38)39)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,34H,4,7,12-15,27H2,(H,31,36)(H,32,35)(H,33,37)(H,38,39)(H4,28,29,30)
• InChIKey: FUBJGSDVVVWUGL-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	8
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-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid (CID 19952829) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid is NC(N)=NCCCC(NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is FUBJGSDVVVWUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O6/c27-19(13-17-8-10-18(34)11-9-17)23(36)31-15-22(35)32-20(7-4-12-30-26(28)29)24(37)33-21(25(38)39)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-21,34H,4,7,12-15,27H2,(H,31,36)(H,32,35)(H,33,37)(H,38,39)(H4,28,29,30).

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

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 541.61 g/mol, XLogP of -1.27, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 19952829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).