4-[[4-carboxy-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid

C26H43N7O15 — CID 13385126

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

4-[[4-carboxy-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (PubChem CID 13385126) has the molecular formula C26H43N7O15 and a molecular weight of 693.66 g/mol. Its IUPAC name is 4-[[4-carboxy-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-carboxy-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
• PubChem CID: 13385126
• Molecular Formula: C26H43N7O15
• Molecular Weight: 693.66 g/mol
• Exact Mass: 693.28
• IUPAC Name: 4-[[4-carboxy-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C26H43N7O15/c27-8-2-1-3-12(28)21(42)32-16(10-34)25(46)31-15(9-20(40)41)24(45)30-13(4-6-18(36)37)22(43)29-14(5-7-19(38)39)23(44)33-17(11-35)26(47)48/h12-17,34-35H,1-11,27-28H2,(H,29,43)(H,30,45)(H,31,46)(H,32,42)(H,33,44)(H,36,37)(H,38,39)(H,40,41)(H,47,48)
• InChIKey: WLTPRGGPQYVBJQ-UHFFFAOYSA-N
• XLogP: -5.86
• TPSA: 387.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.66
LogP ≤ 5	-5.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxy-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[4-carboxy-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid (CID 13385126) is 4-[[4-carboxy-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is WLTPRGGPQYVBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N7O15/c27-8-2-1-3-12(28)21(42)32-16(10-34)25(46)31-15(9-20(40)41)24(45)30-13(4-6-18(36)37)22(43)29-14(5-7-19(38)39)23(44)33-17(11-35)26(47)48/h12-17,34-35H,1-11,27-28H2,(H,29,43)(H,30,45)(H,31,46)(H,32,42)(H,33,44)(H,36,37)(H,38,39)(H,40,41)(H,47,48).

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

4-[[4-carboxy-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid has a molecular weight of 693.66 g/mol, XLogP of -5.86, 25 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-carboxy-2-[[3-carboxy-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 13385126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).