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

C28H33N5O6 — CID 19949235

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

1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 19949235) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19949235
• Molecular Formula: C28H33N5O6
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.24
• IUPAC Name: 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C28H33N5O6/c1-16(27(37)33-12-4-7-24(33)28(38)39)31-26(36)23(13-17-8-10-19(34)11-9-17)32-25(35)21(29)14-18-15-30-22-6-3-2-5-20(18)22/h2-3,5-6,8-11,15-16,21,23-24,30,34H,4,7,12-14,29H2,1H3,(H,31,36)(H,32,35)(H,38,39)
• InChIKey: FPTBZWALSLIIDW-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 177.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 19949235) is 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is FPTBZWALSLIIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-16(27(37)33-12-4-7-24(33)28(38)39)31-26(36)23(13-17-8-10-19(34)11-9-17)32-25(35)21(29)14-18-15-30-22-6-3-2-5-20(18)22/h2-3,5-6,8-11,15-16,21,23-24,30,34H,4,7,12-14,29H2,1H3,(H,31,36)(H,32,35)(H,38,39).

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

1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 535.60 g/mol, XLogP of 1.05, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19949235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).