2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid

C24H34N6O5S — CID 18502375

About 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18502375) has the molecular formula C24H34N6O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 18502375
• Molecular Formula: C24H34N6O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.23
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H34N6O5S/c1-3-14(2)20(25)23(33)30-19(12-36)22(32)28-17(10-16-11-26-13-27-16)21(31)29-18(24(34)35)9-15-7-5-4-6-8-15/h4-8,11,13-14,17-20,36H,3,9-10,12,25H2,1-2H3,(H,26,27)(H,28,32)(H,29,31)(H,30,33)(H,34,35)
• InChIKey: JDSYGQHQCCRGGX-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 179.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid (CID 18502375) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid is CCC(C)C(N)C(=O)NC(CS)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)C(=O)O.

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

The InChIKey is JDSYGQHQCCRGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5S/c1-3-14(2)20(25)23(33)30-19(12-36)22(32)28-17(10-16-11-26-13-27-16)21(31)29-18(24(34)35)9-15-7-5-4-6-8-15/h4-8,11,13-14,17-20,36H,3,9-10,12,25H2,1-2H3,(H,26,27)(H,28,32)(H,29,31)(H,30,33)(H,34,35).

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 518.64 g/mol, XLogP of 0.04, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18502375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).