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

C21H38N6O8S — CID 18265067

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

4-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18265067) has the molecular formula C21H38N6O8S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18265067
• Molecular Formula: C21H38N6O8S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.25
• IUPAC Name: 4-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CCCCN)NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C21H38N6O8S/c1-36-11-9-15(21(34)35)27-19(32)13(4-2-3-10-22)26-20(33)14(6-7-16(24)28)25-18(31)12(23)5-8-17(29)30/h12-15H,2-11,22-23H2,1H3,(H2,24,28)(H,25,31)(H,26,33)(H,27,32)(H,29,30)(H,34,35)
• InChIKey: LQJZUBAIFKSFHF-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-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18265067) is 4-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

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

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

4-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]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-amino-5-[[5-amino-1-[[6-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18265067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).