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

C21H33N7O6 — CID 18240878

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

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (PubChem CID 18240878) has the molecular formula C21H33N7O6 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
• PubChem CID: 18240878
• Molecular Formula: C21H33N7O6
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.25
• IUPAC Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C21H33N7O6/c1-11(26-18(31)15(22)4-3-9-25-21(23)24)17(30)28-16(19(32)27-12(2)20(33)34)10-13-5-7-14(29)8-6-13/h5-8,11-12,15-16,29H,3-4,9-10,22H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)(H4,23,24,25)
• InChIKey: RUGFWGDOSLGKTD-UHFFFAOYSA-N
• XLogP: -2.11
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	-2.11
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-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid (CID 18240878) is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid.

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

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

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

The InChIKey is RUGFWGDOSLGKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O6/c1-11(26-18(31)15(22)4-3-9-25-21(23)24)17(30)28-16(19(32)27-12(2)20(33)34)10-13-5-7-14(29)8-6-13/h5-8,11-12,15-16,29H,3-4,9-10,22H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)(H4,23,24,25).

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

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid has a molecular weight of 479.54 g/mol, XLogP of -2.11, 13 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-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 18240878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).