6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C20H35N7O5S — CID 18237509

About 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 18237509) has the molecular formula C20H35N7O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 18237509
• Molecular Formula: C20H35N7O5S
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.24
• IUPAC Name: 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: CSCCC(NC(=O)C(C)N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H35N7O5S/c1-12(22)17(28)25-14(6-8-33-2)18(29)27-16(9-13-10-23-11-24-13)19(30)26-15(20(31)32)5-3-4-7-21/h10-12,14-16H,3-9,21-22H2,1-2H3,(H,23,24)(H,25,28)(H,26,30)(H,27,29)(H,31,32)
• InChIKey: RIWHEROVIJVVSC-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 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 18237509) is 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

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

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

What is the InChIKey of 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

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

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

6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic 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 6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18237509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).