1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

C25H37N5O7 — CID 18481129

About 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18481129) has the molecular formula C25H37N5O7 and a molecular weight of 519.60 g/mol. Its IUPAC name is 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18481129
• Molecular Formula: C25H37N5O7
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.27
• IUPAC Name: 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C25H37N5O7/c1-14(2)12-18(28-22(33)17(26)9-10-21(27)32)23(34)29-19(13-15-5-7-16(31)8-6-15)24(35)30-11-3-4-20(30)25(36)37/h5-8,14,17-20,31H,3-4,9-13,26H2,1-2H3,(H2,27,32)(H,28,33)(H,29,34)(H,36,37)
• InChIKey: QSRIZCMJDYLZRO-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 205.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 18481129) is 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is CC(C)CC(NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QSRIZCMJDYLZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O7/c1-14(2)12-18(28-22(33)17(26)9-10-21(27)32)23(34)29-19(13-15-5-7-16(31)8-6-15)24(35)30-11-3-4-20(30)25(36)37/h5-8,14,17-20,31H,3-4,9-13,26H2,1-2H3,(H2,27,32)(H,28,33)(H,29,34)(H,36,37).

What are the key properties of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 519.60 g/mol, XLogP of -0.38, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18481129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).