2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C22H29N5O5S — CID 18260089

About 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 18260089) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 18260089
• Molecular Formula: C22H29N5O5S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.19
• IUPAC Name: 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C22H29N5O5S/c1-12(25-20(29)18-7-4-8-27(18)21(30)15(23)11-33)19(28)26-17(22(31)32)9-13-10-24-16-6-3-2-5-14(13)16/h2-3,5-6,10,12,15,17-18,24,33H,4,7-9,11,23H2,1H3,(H,25,29)(H,26,28)(H,31,32)
• InChIKey: SFQAIWILVFADFI-UHFFFAOYSA-N
• XLogP: 0.03
• TPSA: 157.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 18260089) is 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is SFQAIWILVFADFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-12(25-20(29)18-7-4-8-27(18)21(30)15(23)11-33)19(28)26-17(22(31)32)9-13-10-24-16-6-3-2-5-14(13)16/h2-3,5-6,10,12,15,17-18,24,33H,4,7-9,11,23H2,1H3,(H,25,29)(H,26,28)(H,31,32).

What are the key properties of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?

2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 475.57 g/mol, XLogP of 0.03, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 18260089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).