2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C20H35N7O5S — CID 18310468

About 2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18310468) has the molecular formula C20H35N7O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18310468
• Molecular Formula: C20H35N7O5S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.24
• IUPAC Name: 2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CSCCC(N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H35N7O5S/c1-12(25-18(29)14(22)6-8-33-2)17(28)26-15(5-3-4-7-21)19(30)27-16(20(31)32)9-13-10-23-11-24-13/h10-12,14-16H,3-9,21-22H2,1-2H3,(H,23,24)(H,25,29)(H,26,28)(H,27,30)(H,31,32)
• InChIKey: OHCFLGJAZGHMPQ-UHFFFAOYSA-N
• XLogP: -1.28
• TPSA: 205.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	7
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-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18310468) is 2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CSCCC(N)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is OHCFLGJAZGHMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O5S/c1-12(25-18(29)14(22)6-8-33-2)17(28)26-15(5-3-4-7-21)19(30)27-16(20(31)32)9-13-10-23-11-24-13/h10-12,14-16H,3-9,21-22H2,1-2H3,(H,23,24)(H,25,29)(H,26,28)(H,27,30)(H,31,32).

What are the key properties of 2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 485.61 g/mol, XLogP of -1.28, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18310468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).