5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

C25H37N5O9 — CID 19952207

About 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (PubChem CID 19952207) has the molecular formula C25H37N5O9 and a molecular weight of 551.60 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 19952207
• Molecular Formula: C25H37N5O9
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.26
• IUPAC Name: 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C25H37N5O9/c1-13(2)11-19(24(37)29-18(25(38)39)7-9-20(27)32)30-23(36)17(8-10-21(33)34)28-22(35)16(26)12-14-3-5-15(31)6-4-14/h3-6,13,16-19,31H,7-12,26H2,1-2H3,(H2,27,32)(H,28,35)(H,29,37)(H,30,36)(H,33,34)(H,38,39)
• InChIKey: LMVJVXOFBNUDQT-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid (CID 19952207) is 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)O.

What is the InChIKey of 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is LMVJVXOFBNUDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O9/c1-13(2)11-19(24(37)29-18(25(38)39)7-9-20(27)32)30-23(36)17(8-10-21(33)34)28-22(35)16(26)12-14-3-5-15(31)6-4-14/h3-6,13,16-19,31H,7-12,26H2,1-2H3,(H2,27,32)(H,28,35)(H,29,37)(H,30,36)(H,33,34)(H,38,39).

What are the key properties of 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 551.60 g/mol, XLogP of -1.02, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19952207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).