2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C25H37N5O5S2 — CID 18259470

About 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18259470) has the molecular formula C25H37N5O5S2 and a molecular weight of 551.74 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18259470
• Molecular Formula: C25H37N5O5S2
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.22
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCSC)NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H37N5O5S2/c1-4-14(2)21(30-23(32)19(9-10-37-3)28-22(31)17(26)13-36)24(33)29-20(25(34)35)11-15-12-27-18-8-6-5-7-16(15)18/h5-8,12,14,17,19-21,27,36H,4,9-11,13,26H2,1-3H3,(H,28,31)(H,29,33)(H,30,32)(H,34,35)
• InChIKey: TUVCISDEJBOVDZ-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 166.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	1.31
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-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 18259470) is 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CCC(C)C(NC(=O)C(CCSC)NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is TUVCISDEJBOVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O5S2/c1-4-14(2)21(30-23(32)19(9-10-37-3)28-22(31)17(26)13-36)24(33)29-20(25(34)35)11-15-12-27-18-8-6-5-7-16(15)18/h5-8,12,14,17,19-21,27,36H,4,9-11,13,26H2,1-3H3,(H,28,31)(H,29,33)(H,30,32)(H,34,35).

What are the key properties of 2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 551.74 g/mol, XLogP of 1.31, 15 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-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18259470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).