2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid

C16H31N7O6 — CID 18240838

About 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid (PubChem CID 18240838) has the molecular formula C16H31N7O6 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid
• PubChem CID: 18240838
• Molecular Formula: C16H31N7O6
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.23
• IUPAC Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid
• SMILES: CC(NC(=O)C(NC(=O)C(C)NC(=O)C(N)CCCN=C(N)N)C(C)O)C(=O)O
• InChI: InChI=1S/C16H31N7O6/c1-7(21-13(26)10(17)5-4-6-20-16(18)19)12(25)23-11(9(3)24)14(27)22-8(2)15(28)29/h7-11,24H,4-6,17H2,1-3H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29)(H4,18,19,20)
• InChIKey: YPFOKMANPBHTQA-UHFFFAOYSA-N
• XLogP: -3.67
• TPSA: 235.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	-3.67
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-hydroxybutanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid (CID 18240838) is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid.

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

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

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

The InChIKey is YPFOKMANPBHTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7O6/c1-7(21-13(26)10(17)5-4-6-20-16(18)19)12(25)23-11(9(3)24)14(27)22-8(2)15(28)29/h7-11,24H,4-6,17H2,1-3H3,(H,21,26)(H,22,27)(H,23,25)(H,28,29)(H4,18,19,20).

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

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-hydroxybutanoyl]amino]propanoic acid has a molecular weight of 417.47 g/mol, XLogP of -3.67, 12 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-hydroxybutanoyl]amino]propanoic acid is sourced from PubChem (CID 18240838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).