2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C16H26N6O5S2 — CID 18487978

About 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18487978) has the molecular formula C16H26N6O5S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18487978
• Molecular Formula: C16H26N6O5S2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.14
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(CS)NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C16H26N6O5S2/c1-29-3-2-10(16(26)27)21-15(25)12(7-28)22-14(24)11(20-13(23)5-17)4-9-6-18-8-19-9/h6,8,10-12,28H,2-5,7,17H2,1H3,(H,18,19)(H,20,23)(H,21,25)(H,22,24)(H,26,27)
• InChIKey: ABIJPKIJFIJDAG-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 179.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18487978) is 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CS)NC(=O)C(Cc1cnc[nH]1)NC(=O)CN)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is ABIJPKIJFIJDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O5S2/c1-29-3-2-10(16(26)27)21-15(25)12(7-28)22-14(24)11(20-13(23)5-17)4-9-6-18-8-19-9/h6,8,10-12,28H,2-5,7,17H2,1H3,(H,18,19)(H,20,23)(H,21,25)(H,22,24)(H,26,27).

What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 446.56 g/mol, XLogP of -1.87, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18487978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).