2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid

C18H35N7O5 — CID 18240531

About 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid

2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18240531) has the molecular formula C18H35N7O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid
• PubChem CID: 18240531
• Molecular Formula: C18H35N7O5
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.27
• IUPAC Name: 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H35N7O5/c1-9(2)8-13(17(29)30)25-15(27)11(4)23-14(26)10(3)24-16(28)12(19)6-5-7-22-18(20)21/h9-13H,5-8,19H2,1-4H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30)(H4,20,21,22)
• InChIKey: FJTNUAWNPZWGNG-UHFFFAOYSA-N
• XLogP: -2.01
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	-2.01
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 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid?

The IUPAC name of 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid (CID 18240531) is 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid.

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

The canonical SMILES for 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(C)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]propanoylamino]-4-methylpentanoic acid?

The InChIKey is FJTNUAWNPZWGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7O5/c1-9(2)8-13(17(29)30)25-15(27)11(4)23-14(26)10(3)24-16(28)12(19)6-5-7-22-18(20)21/h9-13H,5-8,19H2,1-4H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30)(H4,20,21,22).

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

2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 429.52 g/mol, XLogP of -2.01, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18240531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).