4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C27H31N3O10 — CID 54385817

About 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 54385817) has the molecular formula C27H31N3O10 and a molecular weight of 557.56 g/mol. Its IUPAC name is 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 54385817
• Molecular Formula: C27H31N3O10
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.20
• IUPAC Name: 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COC(=O)Cc1cccc2ccccc12
• InChI: InChI=1S/C27H31N3O10/c1-15(28-27(39)20(29-16(2)31)10-11-23(33)34)26(38)30-21(13-24(35)36)22(32)14-40-25(37)12-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,15,20-21H,10-14H2,1-2H3,(H,28,39)(H,29,31)(H,30,38)(H,33,34)(H,35,36)
• InChIKey: VDDUCVDWMNPTET-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 205.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 54385817) is 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)COC(=O)Cc1cccc2ccccc12.

What is the InChIKey of 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is VDDUCVDWMNPTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O10/c1-15(28-27(39)20(29-16(2)31)10-11-23(33)34)26(38)30-21(13-24(35)36)22(32)14-40-25(37)12-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,15,20-21H,10-14H2,1-2H3,(H,28,39)(H,29,31)(H,30,38)(H,33,34)(H,35,36).

What are the key properties of 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 557.56 g/mol, XLogP of 0.33, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[1-[[1-carboxy-4-(2-naphthalen-1-ylacetyl)oxy-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 54385817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).