2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C24H33N7O6 — CID 22657650

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 22657650) has the molecular formula C24H33N7O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 22657650
• Molecular Formula: C24H33N7O6
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.25
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C24H33N7O6/c1-13(2)20(23(35)30-18(24(36)37)9-15-11-27-12-28-15)31-22(34)17(8-14-6-4-3-5-7-14)29-21(33)16(25)10-19(26)32/h3-7,11-13,16-18,20H,8-10,25H2,1-2H3,(H2,26,32)(H,27,28)(H,29,33)(H,30,35)(H,31,34)(H,36,37)
• InChIKey: XTQCXTAQSYLPCZ-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 222.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 22657650) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is XTQCXTAQSYLPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O6/c1-13(2)20(23(35)30-18(24(36)37)9-15-11-27-12-28-15)31-22(34)17(8-14-6-4-3-5-7-14)29-21(33)16(25)10-19(26)32/h3-7,11-13,16-18,20H,8-10,25H2,1-2H3,(H2,26,32)(H,27,28)(H,29,33)(H,30,35)(H,31,34)(H,36,37).

What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 515.57 g/mol, XLogP of -1.41, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 22657650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).