6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

C15H31N7O5 — CID 18223816

About 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid

6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (PubChem CID 18223816) has the molecular formula C15H31N7O5 and a molecular weight of 389.46 g/mol. Its IUPAC name is 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• PubChem CID: 18223816
• Molecular Formula: C15H31N7O5
• Molecular Weight: 389.46 g/mol
• Exact Mass: 389.24
• IUPAC Name: 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CO)C(=O)O
• InChI: InChI=1S/C15H31N7O5/c16-6-2-1-4-11(14(26)27)22-13(25)10(5-3-7-20-15(18)19)21-12(24)9(17)8-23/h9-11,23H,1-8,16-17H2,(H,21,24)(H,22,25)(H,26,27)(H4,18,19,20)
• InChIKey: QFBNNYNWKYKVJO-UHFFFAOYSA-N
• XLogP: -3.46
• TPSA: 232.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	-3.46
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 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid (CID 18223816) is 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CO)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

The InChIKey is QFBNNYNWKYKVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N7O5/c16-6-2-1-4-11(14(26)27)22-13(25)10(5-3-7-20-15(18)19)21-12(24)9(17)8-23/h9-11,23H,1-8,16-17H2,(H,21,24)(H,22,25)(H,26,27)(H4,18,19,20).

What are the key properties of 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid has a molecular weight of 389.46 g/mol, XLogP of -3.46, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18223816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).