6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

C16H30N6O7 — CID 18487434

About 6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (PubChem CID 18487434) has the molecular formula C16H30N6O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• PubChem CID: 18487434
• Molecular Formula: C16H30N6O7
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.22
• IUPAC Name: 6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C16H30N6O7/c17-6-2-1-3-10(16(28)29)21-15(27)11(8-23)22-14(26)9(4-5-12(19)24)20-13(25)7-18/h9-11,23H,1-8,17-18H2,(H2,19,24)(H,20,25)(H,21,27)(H,22,26)(H,28,29)
• InChIKey: TYCKPQZHVTXTDY-UHFFFAOYSA-N
• XLogP: -4.13
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid (CID 18487434) is 6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)CN)C(=O)O.

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

The InChIKey is TYCKPQZHVTXTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O7/c17-6-2-1-3-10(16(28)29)21-15(27)11(8-23)22-14(26)9(4-5-12(19)24)20-13(25)7-18/h9-11,23H,1-8,17-18H2,(H2,19,24)(H,20,25)(H,21,27)(H,22,26)(H,28,29).

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

6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid has a molecular weight of 418.45 g/mol, XLogP of -4.13, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18487434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).