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

C22H29N7O7 — CID 18239887

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

4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18239887) has the molecular formula C22H29N7O7 and a molecular weight of 503.52 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18239887
• Molecular Formula: C22H29N7O7
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.21
• IUPAC Name: 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C22H29N7O7/c1-11(23)19(32)27-15(6-12-2-4-14(30)5-3-12)20(33)28-16(7-13-9-25-10-26-13)21(34)29-17(22(35)36)8-18(24)31/h2-5,9-11,15-17,30H,6-8,23H2,1H3,(H2,24,31)(H,25,26)(H,27,32)(H,28,33)(H,29,34)(H,35,36)
• InChIKey: LKODCYDYPDKBPO-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid (CID 18239887) is 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is CC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is LKODCYDYPDKBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O7/c1-11(23)19(32)27-15(6-12-2-4-14(30)5-3-12)20(33)28-16(7-13-9-25-10-26-13)21(34)29-17(22(35)36)8-18(24)31/h2-5,9-11,15-17,30H,6-8,23H2,1H3,(H2,24,31)(H,25,26)(H,27,32)(H,28,33)(H,29,34)(H,35,36).

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

4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 503.52 g/mol, XLogP of -2.34, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18239887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).