5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

C22H42N6O7S — CID 18304521

About 5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid

5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (PubChem CID 18304521) has the molecular formula C22H42N6O7S and a molecular weight of 534.68 g/mol. Its IUPAC name is 5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• PubChem CID: 18304521
• Molecular Formula: C22H42N6O7S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.28
• IUPAC Name: 5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C22H42N6O7S/c1-36-13-10-17(22(34)35)28-20(32)15(7-3-5-12-24)27-21(33)16(8-9-18(29)30)26-19(31)14(25)6-2-4-11-23/h14-17H,2-13,23-25H2,1H3,(H,26,31)(H,27,33)(H,28,32)(H,29,30)(H,34,35)
• InChIKey: JGRGBCMOIYBAHY-UHFFFAOYSA-N
• XLogP: -1.27
• TPSA: 239.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	-1.27
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 5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid (CID 18304521) is 5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid.

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

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

What is the InChIKey of 5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid?

The InChIKey is JGRGBCMOIYBAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N6O7S/c1-36-13-10-17(22(34)35)28-20(32)15(7-3-5-12-24)27-21(33)16(8-9-18(29)30)26-19(31)14(25)6-2-4-11-23/h14-17H,2-13,23-25H2,1H3,(H,26,31)(H,27,33)(H,28,32)(H,29,30)(H,34,35).

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

5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid has a molecular weight of 534.68 g/mol, XLogP of -1.27, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 18304521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).