2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid

C20H34N6O5S2 — CID 18496467

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18496467) has the molecular formula C20H34N6O5S2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18496467
• Molecular Formula: C20H34N6O5S2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.20
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCSC)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C20H34N6O5S2/c1-4-11(2)16(26-17(27)13(21)7-12-8-22-10-23-12)19(29)24-14(5-6-33-3)18(28)25-15(9-32)20(30)31/h8,10-11,13-16,32H,4-7,9,21H2,1-3H3,(H,22,23)(H,24,29)(H,25,28)(H,26,27)(H,30,31)
• InChIKey: NYPSNQOYVAOACF-UHFFFAOYSA-N
• XLogP: -0.45
• TPSA: 179.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	-0.45
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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 18496467) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CCSC)C(=O)NC(CS)C(=O)O.

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

The InChIKey is NYPSNQOYVAOACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O5S2/c1-4-11(2)16(26-17(27)13(21)7-12-8-22-10-23-12)19(29)24-14(5-6-33-3)18(28)25-15(9-32)20(30)31/h8,10-11,13-16,32H,4-7,9,21H2,1-3H3,(H,22,23)(H,24,29)(H,25,28)(H,26,27)(H,30,31).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 502.66 g/mol, XLogP of -0.45, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18496467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).