5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C24H33N7O8 — CID 19953509

About 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 19953509) has the molecular formula C24H33N7O8 and a molecular weight of 547.57 g/mol. Its IUPAC name is 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 19953509
• Molecular Formula: C24H33N7O8
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.24
• IUPAC Name: 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)O
• InChI: InChI=1S/C24H33N7O8/c1-12(32)20(23(37)29-17(24(38)39)6-7-19(26)34)31-22(36)18(9-14-10-27-11-28-14)30-21(35)16(25)8-13-2-4-15(33)5-3-13/h2-5,10-12,16-18,20,32-33H,6-9,25H2,1H3,(H2,26,34)(H,27,28)(H,29,37)(H,30,35)(H,31,36)(H,38,39)
• InChIKey: UCROKMBCVDFMIX-UHFFFAOYSA-N
• XLogP: -2.59
• TPSA: 262.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 19953509) is 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(Cc1cnc[nH]1)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]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UCROKMBCVDFMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O8/c1-12(32)20(23(37)29-17(24(38)39)6-7-19(26)34)31-22(36)18(9-14-10-27-11-28-14)30-21(35)16(25)8-13-2-4-15(33)5-3-13/h2-5,10-12,16-18,20,32-33H,6-9,25H2,1H3,(H2,26,34)(H,27,28)(H,29,37)(H,30,35)(H,31,36)(H,38,39).

What are the key properties of 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 547.57 g/mol, XLogP of -2.59, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 19953509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).