2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

C20H35N5O10 — CID 18304614

About 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid

2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (PubChem CID 18304614) has the molecular formula C20H35N5O10 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
• PubChem CID: 18304614
• Molecular Formula: C20H35N5O10
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
• SMILES: CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C20H35N5O10/c1-10(26)16(19(33)24-13(20(34)35)6-8-15(29)30)25-18(32)12(5-7-14(27)28)23-17(31)11(22)4-2-3-9-21/h10-13,16,26H,2-9,21-22H2,1H3,(H,23,31)(H,24,33)(H,25,32)(H,27,28)(H,29,30)(H,34,35)
• InChIKey: YXXNASDZRZFZIW-UHFFFAOYSA-N
• XLogP: -2.91
• TPSA: 271.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	-2.91
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 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid (CID 18304614) is 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is CC(O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?

The InChIKey is YXXNASDZRZFZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O10/c1-10(26)16(19(33)24-13(20(34)35)6-8-15(29)30)25-18(32)12(5-7-14(27)28)23-17(31)11(22)4-2-3-9-21/h10-13,16,26H,2-9,21-22H2,1H3,(H,23,31)(H,24,33)(H,25,32)(H,27,28)(H,29,30)(H,34,35).

What are the key properties of 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid?

2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid has a molecular weight of 505.53 g/mol, XLogP of -2.91, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18304614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).