2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

C27H41N7O5 — CID 18496456

About 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18496456) has the molecular formula C27H41N7O5 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18496456
• Molecular Formula: C27H41N7O5
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.32
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C27H41N7O5/c1-3-17(2)23(34-24(35)20(29)14-19-15-30-16-31-19)26(37)32-21(11-7-8-12-28)25(36)33-22(27(38)39)13-18-9-5-4-6-10-18/h4-6,9-10,15-17,20-23H,3,7-8,11-14,28-29H2,1-2H3,(H,30,31)(H,32,37)(H,33,36)(H,34,35)(H,38,39)
• InChIKey: FXHJWQPIOACZQM-UHFFFAOYSA-N
• XLogP: 0.24
• TPSA: 205.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid (CID 18496456) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is FXHJWQPIOACZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N7O5/c1-3-17(2)23(34-24(35)20(29)14-19-15-30-16-31-19)26(37)32-21(11-7-8-12-28)25(36)33-22(27(38)39)13-18-9-5-4-6-10-18/h4-6,9-10,15-17,20-23H,3,7-8,11-14,28-29H2,1-2H3,(H,30,31)(H,32,37)(H,33,36)(H,34,35)(H,38,39).

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 543.67 g/mol, XLogP of 0.24, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18496456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).