2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

C22H29N5O6 — CID 19942345

About 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid

2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 19942345) has the molecular formula C22H29N5O6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 19942345
• Molecular Formula: C22H29N5O6
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.21
• IUPAC Name: 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C22H29N5O6/c1-12(21(31)27-8-4-7-18(27)20(30)26-17(11-28)22(32)33)25-19(29)15(23)9-13-10-24-16-6-3-2-5-14(13)16/h2-3,5-6,10,12,15,17-18,24,28H,4,7-9,11,23H2,1H3,(H,25,29)(H,26,30)(H,32,33)
• InChIKey: FUVZZOGMVWBQEI-UHFFFAOYSA-N
• XLogP: -0.90
• TPSA: 177.85 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	459.50
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 19942345) is 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is CC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CO)C(=O)O.

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

The InChIKey is FUVZZOGMVWBQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O6/c1-12(21(31)27-8-4-7-18(27)20(30)26-17(11-28)22(32)33)25-19(29)15(23)9-13-10-24-16-6-3-2-5-14(13)16/h2-3,5-6,10,12,15,17-18,24,28H,4,7-9,11,23H2,1H3,(H,25,29)(H,26,30)(H,32,33).

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

2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 459.50 g/mol, XLogP of -0.90, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 19942345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).