2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid

C22H25Cl2N5O8 — CID 54691771

About 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid

2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid (PubChem CID 54691771) has the molecular formula C22H25Cl2N5O8 and a molecular weight of 558.38 g/mol. Its IUPAC name is 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid
• PubChem CID: 54691771
• Molecular Formula: C22H25Cl2N5O8
• Molecular Weight: 558.38 g/mol
• Exact Mass: 557.11
• IUPAC Name: 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid
• SMILES: CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CC(=O)NCC(=O)NCCC(=O)NCC(=O)O)C1
• InChI: InChI=1S/C22H25Cl2N5O8/c1-28(9-12-2-3-14(23)15(24)6-12)21(36)13-10-29(22(37)20(13)35)11-18(32)26-7-17(31)25-5-4-16(30)27-8-19(33)34/h2-3,6,35H,4-5,7-11H2,1H3,(H,25,31)(H,26,32)(H,27,30)(H,33,34)
• InChIKey: WMXUIGVMNBUUOB-UHFFFAOYSA-N
• XLogP: -0.57
• TPSA: 185.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.38
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid?

The IUPAC name of 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid (CID 54691771) is 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid.

What is the SMILES notation for 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid?

The canonical SMILES for 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1=C(O)C(=O)N(CC(=O)NCC(=O)NCCC(=O)NCC(=O)O)C1.

What is the InChIKey of 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid?

The InChIKey is WMXUIGVMNBUUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O8/c1-28(9-12-2-3-14(23)15(24)6-12)21(36)13-10-29(22(37)20(13)35)11-18(32)26-7-17(31)25-5-4-16(30)27-8-19(33)34/h2-3,6,35H,4-5,7-11H2,1H3,(H,25,31)(H,26,32)(H,27,30)(H,33,34).

What are the key properties of 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid?

2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid has a molecular weight of 558.38 g/mol, XLogP of -0.57, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-[[2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetyl]amino]acetyl]amino]propanoylamino]acetic acid is sourced from PubChem (CID 54691771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).