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

C27H42N8O5 — CID 18307678

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

2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18307678) has the molecular formula C27H42N8O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18307678
• Molecular Formula: C27H42N8O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.33
• IUPAC Name: 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C27H42N8O5/c28-12-6-4-10-20(30)24(36)34-22(14-18-8-2-1-3-9-18)26(38)33-21(11-5-7-13-29)25(37)35-23(27(39)40)15-19-16-31-17-32-19/h1-3,8-9,16-17,20-23H,4-7,10-15,28-30H2,(H,31,32)(H,33,38)(H,34,36)(H,35,37)(H,39,40)
• InChIKey: IJOYAKUSVZTWNQ-UHFFFAOYSA-N
• XLogP: -0.68
• TPSA: 231.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18307678) is 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

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

The InChIKey is IJOYAKUSVZTWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N8O5/c28-12-6-4-10-20(30)24(36)34-22(14-18-8-2-1-3-9-18)26(38)33-21(11-5-7-13-29)25(37)35-23(27(39)40)15-19-16-31-17-32-19/h1-3,8-9,16-17,20-23H,4-7,10-15,28-30H2,(H,31,32)(H,33,38)(H,34,36)(H,35,37)(H,39,40).

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

2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 558.68 g/mol, XLogP of -0.68, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18307678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).