4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid

C19H32N6O10 — CID 18250996

About 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid

4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid (PubChem CID 18250996) has the molecular formula C19H32N6O10 and a molecular weight of 504.50 g/mol. Its IUPAC name is 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
• PubChem CID: 18250996
• Molecular Formula: C19H32N6O10
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.22
• IUPAC Name: 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C19H32N6O10/c20-6-2-1-3-10(23-16(31)9(21)7-15(29)30)17(32)24-11(4-5-14(27)28)18(33)25-12(19(34)35)8-13(22)26/h9-12H,1-8,20-21H2,(H2,22,26)(H,23,31)(H,24,32)(H,25,33)(H,27,28)(H,29,30)(H,34,35)
• InChIKey: HCCFNVXMEHEUHA-UHFFFAOYSA-N
• XLogP: -3.80
• TPSA: 294.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid (CID 18250996) is 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid?

The InChIKey is HCCFNVXMEHEUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O10/c20-6-2-1-3-10(23-16(31)9(21)7-15(29)30)17(32)24-11(4-5-14(27)28)18(33)25-12(19(34)35)8-13(22)26/h9-12H,1-8,20-21H2,(H2,22,26)(H,23,31)(H,24,32)(H,25,33)(H,27,28)(H,29,30)(H,34,35).

What are the key properties of 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid?

4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid has a molecular weight of 504.50 g/mol, XLogP of -3.80, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-[(2-amino-3-carboxypropanoyl)amino]hexanoyl]amino]-5-[(3-amino-1-carboxy-3-oxopropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18250996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).