5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid

C24H35N5O8 — CID 18479155

About 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid

5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid (PubChem CID 18479155) has the molecular formula C24H35N5O8 and a molecular weight of 521.57 g/mol. Its IUPAC name is 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 18479155
• Molecular Formula: C24H35N5O8
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.25
• IUPAC Name: 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C24H35N5O8/c1-13(2)20(23(35)28-17(24(36)37)12-14-6-4-3-5-7-14)29-22(34)16(9-11-19(31)32)27-21(33)15(25)8-10-18(26)30/h3-7,13,15-17,20H,8-12,25H2,1-2H3,(H2,26,30)(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H,36,37)
• InChIKey: WMHODMGYQGKQOL-UHFFFAOYSA-N
• XLogP: -1.12
• TPSA: 231.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid (CID 18479155) is 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid.

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

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

What is the InChIKey of 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid?

The InChIKey is WMHODMGYQGKQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O8/c1-13(2)20(23(35)28-17(24(36)37)12-14-6-4-3-5-7-14)29-22(34)16(9-11-19(31)32)27-21(33)15(25)8-10-18(26)30/h3-7,13,15-17,20H,8-12,25H2,1-2H3,(H2,26,30)(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H,36,37).

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

5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid has a molecular weight of 521.57 g/mol, XLogP of -1.12, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18479155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).