2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C16H31N7O6 — CID 23184421

About 2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 23184421) has the molecular formula C16H31N7O6 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 23184421
• Molecular Formula: C16H31N7O6
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.23
• IUPAC Name: 2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C16H31N7O6/c17-6-2-1-4-10(22-13(26)9(18)8-12(24)25)14(27)23-11(15(28)29)5-3-7-21-16(19)20/h9-11H,1-8,17-18H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)(H4,19,20,21)
• InChIKey: UZFHNLYQWMGUHU-UHFFFAOYSA-N
• XLogP: -2.97
• TPSA: 249.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	-2.97
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-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 23184421) is 2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is UZFHNLYQWMGUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7O6/c17-6-2-1-4-10(22-13(26)9(18)8-12(24)25)14(27)23-11(15(28)29)5-3-7-21-16(19)20/h9-11H,1-8,17-18H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)(H4,19,20,21).

What are the key properties of 2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 417.47 g/mol, XLogP of -2.97, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 23184421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).