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

C23H33N7O5 — CID 18498043

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid (PubChem CID 18498043) has the molecular formula C23H33N7O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid
• PubChem CID: 18498043
• Molecular Formula: C23H33N7O5
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.25
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H33N7O5/c24-9-5-4-8-18(22(34)27-13-20(31)32)29-23(35)19(10-15-6-2-1-3-7-15)30-21(33)17(25)11-16-12-26-14-28-16/h1-3,6-7,12,14,17-19H,4-5,8-11,13,24-25H2,(H,26,28)(H,27,34)(H,29,35)(H,30,33)(H,31,32)
• InChIKey: FMVRIFMTYYYUBV-UHFFFAOYSA-N
• XLogP: -1.18
• TPSA: 205.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	-1.18
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-phenylpropanoyl]amino]hexanoyl]amino]acetic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid (CID 18498043) is 2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid.

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

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

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

The InChIKey is FMVRIFMTYYYUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O5/c24-9-5-4-8-18(22(34)27-13-20(31)32)29-23(35)19(10-15-6-2-1-3-7-15)30-21(33)17(25)11-16-12-26-14-28-16/h1-3,6-7,12,14,17-19H,4-5,8-11,13,24-25H2,(H,26,28)(H,27,34)(H,29,35)(H,30,33)(H,31,32).

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

2-[[6-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]acetic acid has a molecular weight of 487.56 g/mol, XLogP of -1.18, 15 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-phenylpropanoyl]amino]hexanoyl]amino]acetic acid is sourced from PubChem (CID 18498043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).