1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C24H32N4O8 — CID 19952294

About 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 19952294) has the molecular formula C24H32N4O8 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 19952294
• Molecular Formula: C24H32N4O8
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.22
• IUPAC Name: 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C24H32N4O8/c25-16(13-14-5-7-15(29)8-6-14)21(32)26-17(9-10-20(30)31)22(33)27-11-1-3-18(27)23(34)28-12-2-4-19(28)24(35)36/h5-8,16-19,29H,1-4,9-13,25H2,(H,26,32)(H,30,31)(H,35,36)
• InChIKey: HLDPRYQTZODFIX-UHFFFAOYSA-N
• XLogP: -0.32
• TPSA: 190.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 19952294) is 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O.

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

The InChIKey is HLDPRYQTZODFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O8/c25-16(13-14-5-7-15(29)8-6-14)21(32)26-17(9-10-20(30)31)22(33)27-11-1-3-18(27)23(34)28-12-2-4-19(28)24(35)36/h5-8,16-19,29H,1-4,9-13,25H2,(H,26,32)(H,30,31)(H,35,36).

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

1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 504.54 g/mol, XLogP of -0.32, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 19952294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).