5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

C20H33N7O8 — CID 18305586

About 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (PubChem CID 18305586) has the molecular formula C20H33N7O8 and a molecular weight of 499.53 g/mol. Its IUPAC name is 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 18305586
• Molecular Formula: C20H33N7O8
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.24
• IUPAC Name: 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C20H33N7O8/c21-6-2-1-3-12(22)17(31)26-14(7-11-8-23-10-24-11)19(33)25-13(4-5-16(29)30)18(32)27-15(9-28)20(34)35/h8,10,12-15,28H,1-7,9,21-22H2,(H,23,24)(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35)
• InChIKey: APDCCLBJXVYSQQ-UHFFFAOYSA-N
• XLogP: -3.20
• TPSA: 262.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	9
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-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid (CID 18305586) is 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is NCCCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O.

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

The InChIKey is APDCCLBJXVYSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O8/c21-6-2-1-3-12(22)17(31)26-14(7-11-8-23-10-24-11)19(33)25-13(4-5-16(29)30)18(32)27-15(9-28)20(34)35/h8,10,12-15,28H,1-7,9,21-22H2,(H,23,24)(H,25,33)(H,26,31)(H,27,32)(H,29,30)(H,34,35).

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

5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 499.53 g/mol, XLogP of -3.20, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-(2,6-diaminohexanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18305586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).