2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid

C17H35N7O6 — CID 174654385

About 2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid

2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid (PubChem CID 174654385) has the molecular formula C17H35N7O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid
• PubChem CID: 174654385
• Molecular Formula: C17H35N7O6
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.26
• IUPAC Name: 2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid
• SMILES: CCCCCN(C(=O)CN)C(CCCN=C(N)N)C(=O)O.NC(=O)CC(N)C(=O)O
• InChI: InChI=1S/C13H27N5O3.C4H8N2O3/c1-2-3-4-8-18(11(19)9-14)10(12(20)21)6-5-7-17-13(15)16;5-2(4(8)9)1-3(6)7/h10H,2-9,14H2,1H3,(H,20,21)(H4,15,16,17);2H,1,5H2,(H2,6,7)(H,8,9)
• InChIKey: QXVKIZMGFUVRKB-UHFFFAOYSA-N
• XLogP: -2.26
• TPSA: 254.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	-2.26
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-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid?

The IUPAC name of 2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid (CID 174654385) is 2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid.

What is the SMILES notation for 2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid?

The canonical SMILES for 2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid is CCCCCN(C(=O)CN)C(CCCN=C(N)N)C(=O)O.NC(=O)CC(N)C(=O)O.

What is the InChIKey of 2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid?

The InChIKey is QXVKIZMGFUVRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5O3.C4H8N2O3/c1-2-3-4-8-18(11(19)9-14)10(12(20)21)6-5-7-17-13(15)16;5-2(4(8)9)1-3(6)7/h10H,2-9,14H2,1H3,(H,20,21)(H4,15,16,17);2H,1,5H2,(H2,6,7)(H,8,9).

What are the key properties of 2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid?

2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid has a molecular weight of 433.51 g/mol, XLogP of -2.26, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminoacetyl)-pentylamino]-5-(diaminomethylideneamino)pentanoic acid;2,4-diamino-4-oxobutanoic acid is sourced from PubChem (CID 174654385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).