5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

C23H33N5O8 — CID 22659770

About 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid

5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 22659770) has the molecular formula C23H33N5O8 and a molecular weight of 507.54 g/mol. Its IUPAC name is 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22659770
• Molecular Formula: C23H33N5O8
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.23
• IUPAC Name: 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H33N5O8/c1-12(2)19(28-20(32)14(24)11-17(25)29)22(34)26-15(8-9-18(30)31)21(33)27-16(23(35)36)10-13-6-4-3-5-7-13/h3-7,12,14-16,19H,8-11,24H2,1-2H3,(H2,25,29)(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36)
• InChIKey: NBQRODYFUHZXJQ-UHFFFAOYSA-N
• XLogP: -1.51
• TPSA: 231.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid (CID 22659770) is 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is NBQRODYFUHZXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O8/c1-12(2)19(28-20(32)14(24)11-17(25)29)22(34)26-15(8-9-18(30)31)21(33)27-16(23(35)36)10-13-6-4-3-5-7-13/h3-7,12,14-16,19H,8-11,24H2,1-2H3,(H2,25,29)(H,26,34)(H,27,33)(H,28,32)(H,30,31)(H,35,36).

What are the key properties of 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid?

5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 507.54 g/mol, XLogP of -1.51, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-carboxy-2-phenylethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22659770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).