2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

C26H32N4O5S — CID 69320662

IUPAC2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)CNC/C=C/C(=O)N(C)Cc2ccc(C3=NCCN3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C26H32N4O5S/c1-18-14-19(2)24(20(3)15-18)36(34,35)17-27-11-5-6-23(31)29(4)16-21-7-9-22(10-8-21)25-28-12-13-30(25)26(32)33/h5-10,14-15,27H,11-13,16-17H2,1-4H3,(H,32,33)/b6-5+
InChIKeyOTPVWZSPKHXDSW-AATRIKPKSA-N
MW512.63 g/mol
LogP2.89
Rot. Bonds9

About 2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid

2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69320662) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
PubChem CID69320662
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)CNC/C=C/C(=O)N(C)Cc2ccc(C3=NCCN3C(=O)O)cc2)c(C)c1
InChIInChI=1S/C26H32N4O5S/c1-18-14-19(2)24(20(3)15-18)36(34,35)17-27-11-5-6-23(31)29(4)16-21-7-9-22(10-8-21)25-28-12-13-30(25)26(32)33/h5-10,14-15,27H,11-13,16-17H2,1-4H3,(H,32,33)/b6-5+
InChIKeyOTPVWZSPKHXDSW-AATRIKPKSA-N
XLogP2.89
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The IUPAC name of 2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69320662) is 2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The canonical SMILES for 2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is Cc1cc(C)c(S(=O)(=O)CNC/C=C/C(=O)N(C)Cc2ccc(C3=NCCN3C(=O)O)cc2)c(C)c1.
What is the InChIKey of 2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The InChIKey is OTPVWZSPKHXDSW-AATRIKPKSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-18-14-19(2)24(20(3)15-18)36(34,35)17-27-11-5-6-23(31)29(4)16-21-7-9-22(10-8-21)25-28-12-13-30(25)26(32)33/h5-10,14-15,27H,11-13,16-17H2,1-4H3,(H,32,33)/b6-5+.
What are the key properties of 2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 512.63 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl-[(E)-4-[(2,4,6-trimethylphenyl)sulfonylmethylamino]but-2-enoyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69320662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).