1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

C24H33N5O5S2 — CID 18259627

About 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18259627) has the molecular formula C24H33N5O5S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18259627
• Molecular Formula: C24H33N5O5S2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.19
• IUPAC Name: 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CSCCC(NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C24H33N5O5S2/c1-36-10-8-18(27-21(30)16(25)13-35)22(31)28-19(23(32)29-9-4-7-20(29)24(33)34)11-14-12-26-17-6-3-2-5-15(14)17/h2-3,5-6,12,16,18-20,26,35H,4,7-11,13,25H2,1H3,(H,27,30)(H,28,31)(H,33,34)
• InChIKey: ADKATMDMKKWEAD-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 157.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
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 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18259627) is 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is CSCCC(NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is ADKATMDMKKWEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O5S2/c1-36-10-8-18(27-21(30)16(25)13-35)22(31)28-19(23(32)29-9-4-7-20(29)24(33)34)11-14-12-26-17-6-3-2-5-15(14)17/h2-3,5-6,12,16,18-20,26,35H,4,7-11,13,25H2,1H3,(H,27,30)(H,28,31)(H,33,34).

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

1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 535.69 g/mol, XLogP of 0.77, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18259627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).