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

C23H35N5O8S — CID 22697089

About 4-amino-5-[[6-amino-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]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-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22697089) has the molecular formula C23H35N5O8S and a molecular weight of 541.63 g/mol. Its IUPAC name is 4-amino-5-[[6-amino-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]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-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22697089
• Molecular Formula: C23H35N5O8S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.22
• IUPAC Name: 4-amino-5-[[6-amino-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]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(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C23H35N5O8S/c24-10-2-1-3-16(26-20(32)15(25)8-9-19(30)31)21(33)28-18(12-37)22(34)27-17(23(35)36)11-13-4-6-14(29)7-5-13/h4-7,15-18,29,37H,1-3,8-12,24-25H2,(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36)
• InChIKey: ZLVKFDXOCIYVRU-UHFFFAOYSA-N
• XLogP: -1.28
• TPSA: 234.17 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	-1.28
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-(4-hydroxyphenyl)ethyl]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-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 22697089) is 4-amino-5-[[6-amino-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]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-(4-hydroxyphenyl)ethyl]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-(4-hydroxyphenyl)ethyl]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(Cc1ccc(O)cc1)C(=O)O.

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

The InChIKey is ZLVKFDXOCIYVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O8S/c24-10-2-1-3-16(26-20(32)15(25)8-9-19(30)31)21(33)28-18(12-37)22(34)27-17(23(35)36)11-13-4-6-14(29)7-5-13/h4-7,15-18,29,37H,1-3,8-12,24-25H2,(H,26,32)(H,27,34)(H,28,33)(H,30,31)(H,35,36).

What are the key properties of 4-amino-5-[[6-amino-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]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-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 541.63 g/mol, XLogP of -1.28, 17 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-(4-hydroxyphenyl)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22697089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).