2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid

C22H40N8O6 — CID 18306832

About 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 18306832) has the molecular formula C22H40N8O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 18306832
• Molecular Formula: C22H40N8O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.31
• IUPAC Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)O
• InChI: InChI=1S/C22H40N8O6/c1-13(31)18(22(35)36)30-21(34)17(10-14-11-26-12-27-14)29-20(33)16(7-3-5-9-24)28-19(32)15(25)6-2-4-8-23/h11-13,15-18,31H,2-10,23-25H2,1H3,(H,26,27)(H,28,32)(H,29,33)(H,30,34)(H,35,36)
• InChIKey: CVHAEJANHWBKNJ-UHFFFAOYSA-N
• XLogP: -2.54
• TPSA: 251.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	-2.54
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-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid (CID 18306832) is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid.

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

The canonical SMILES for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCCCN)NC(=O)C(N)CCCCN)C(=O)O.

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

The InChIKey is CVHAEJANHWBKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N8O6/c1-13(31)18(22(35)36)30-21(34)17(10-14-11-26-12-27-14)29-20(33)16(7-3-5-9-24)28-19(32)15(25)6-2-4-8-23/h11-13,15-18,31H,2-10,23-25H2,1H3,(H,26,27)(H,28,32)(H,29,33)(H,30,34)(H,35,36).

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

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 512.61 g/mol, XLogP of -2.54, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18306832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).