(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid

C25H51N5O5 — CID 87730100

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid (PubChem CID 87730100) has the molecular formula C25H51N5O5 and a molecular weight of 501.71 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid
• PubChem CID: 87730100
• Molecular Formula: C25H51N5O5
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.39
• IUPAC Name: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCC(=O)O.NC(N)=NCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C19H37NO3.C6H14N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19(22)23;7-4(5(11)12)2-1-3-10-6(8)9/h2-17H2,1H3,(H,20,21)(H,22,23);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1
• InChIKey: WGDXMXPMHRVWMJ-VWMHFEHESA-N
• XLogP: 3.51
• TPSA: 194.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid?

The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid (CID 87730100) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid.

What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid?

The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid is CCCCCCCCCCCCCCCC(=O)NCCC(=O)O.NC(N)=NCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid?

The InChIKey is WGDXMXPMHRVWMJ-VWMHFEHESA-N. The full InChI is InChI=1S/C19H37NO3.C6H14N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19(22)23;7-4(5(11)12)2-1-3-10-6(8)9/h2-17H2,1H3,(H,20,21)(H,22,23);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t;4-/m.0/s1.

What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid?

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid has a molecular weight of 501.71 g/mol, XLogP of 3.51, 22 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;3-(hexadecanoylamino)propanoic acid is sourced from PubChem (CID 87730100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).