4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C17H31N5O7S2 — CID 22697075

About 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697075) has the molecular formula C17H31N5O7S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22697075
• Molecular Formula: C17H31N5O7S2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.17
• IUPAC Name: 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CS)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C17H31N5O7S2/c18-6-2-1-3-10(20-14(25)9(19)4-5-13(23)24)15(26)21-11(7-30)16(27)22-12(8-31)17(28)29/h9-12,30-31H,1-8,18-19H2,(H,20,25)(H,21,26)(H,22,27)(H,23,24)(H,28,29)
• InChIKey: GFPUJHDNFVUHOW-UHFFFAOYSA-N
• XLogP: -2.29
• TPSA: 213.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 22697075) is 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is NCCCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CS)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GFPUJHDNFVUHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7S2/c18-6-2-1-3-10(20-14(25)9(19)4-5-13(23)24)15(26)21-11(7-30)16(27)22-12(8-31)17(28)29/h9-12,30-31H,1-8,18-19H2,(H,20,25)(H,21,26)(H,22,27)(H,23,24)(H,28,29).

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

4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 481.60 g/mol, XLogP of -2.29, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[6-amino-1-[[1-[(1-carboxy-2-sulfanylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).