4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid

C21H38N6O8S — CID 18481267

About 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid

4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (PubChem CID 18481267) has the molecular formula C21H38N6O8S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
• PubChem CID: 18481267
• Molecular Formula: C21H38N6O8S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.25
• IUPAC Name: 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C21H38N6O8S/c1-36-11-9-15(21(34)35)27-20(33)14(6-8-17(29)30)26-19(32)13(4-2-3-10-22)25-18(31)12(23)5-7-16(24)28/h12-15H,2-11,22-23H2,1H3,(H2,24,28)(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35)
• InChIKey: MDANMUCDQPYDFK-UHFFFAOYSA-N
• XLogP: -2.13
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	8
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-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid (CID 18481267) is 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

The InChIKey is MDANMUCDQPYDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O8S/c1-36-11-9-15(21(34)35)27-20(33)14(6-8-17(29)30)26-19(32)13(4-2-3-10-22)25-18(31)12(23)5-7-16(24)28/h12-15H,2-11,22-23H2,1H3,(H2,24,28)(H,25,31)(H,26,32)(H,27,33)(H,29,30)(H,34,35).

What are the key properties of 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid?

4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 534.64 g/mol, XLogP of -2.13, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18481267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).