4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

C24H35N5O9 — CID 19952517

About 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid

4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (PubChem CID 19952517) has the molecular formula C24H35N5O9 and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
• PubChem CID: 19952517
• Molecular Formula: C24H35N5O9
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.24
• IUPAC Name: 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C24H35N5O9/c1-12(2)20(24(37)38)29-23(36)17(8-10-19(32)33)28-22(35)16(7-9-18(26)31)27-21(34)15(25)11-13-3-5-14(30)6-4-13/h3-6,12,15-17,20,30H,7-11,25H2,1-2H3,(H2,26,31)(H,27,34)(H,28,35)(H,29,36)(H,32,33)(H,37,38)
• InChIKey: PGCBPJRGCBERGP-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid (CID 19952517) is 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(N)=O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

The InChIKey is PGCBPJRGCBERGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O9/c1-12(2)20(24(37)38)29-23(36)17(8-10-19(32)33)28-22(35)16(7-9-18(26)31)27-21(34)15(25)11-13-3-5-14(30)6-4-13/h3-6,12,15-17,20,30H,7-11,25H2,1-2H3,(H2,26,31)(H,27,34)(H,28,35)(H,29,36)(H,32,33)(H,37,38).

What are the key properties of 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid?

4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 537.57 g/mol, XLogP of -1.41, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 19952517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).