(2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid

C28H28N4O5S — CID 59788408

IUPAC(2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)nn1-c1ccccc1
InChIInChI=1S/C28H28N4O5S/c1-18(2)26(28(34)35)31-38(36,37)24-15-11-21(12-16-24)20-9-13-22(14-10-20)29-27(33)25-17-19(3)32(30-25)23-7-5-4-6-8-23/h4-18,26,31H,1-3H3,(H,29,33)(H,34,35)/t26-/m0/s1
InChIKeyBQAHPVMKMXDBRE-SANMLTNESA-N
MW532.62 g/mol
LogP4.49
Rot. Bonds9

About (2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 59788408) has the molecular formula C28H28N4O5S and a molecular weight of 532.62 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID59788408
Molecular FormulaC28H28N4O5S
Molecular Weight532.62 g/mol
Exact Mass532.18
IUPAC Name(2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCc1cc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)nn1-c1ccccc1
InChIInChI=1S/C28H28N4O5S/c1-18(2)26(28(34)35)31-38(36,37)24-15-11-21(12-16-24)20-9-13-22(14-10-20)29-27(33)25-17-19(3)32(30-25)23-7-5-4-6-8-23/h4-18,26,31H,1-3H3,(H,29,33)(H,34,35)/t26-/m0/s1
InChIKeyBQAHPVMKMXDBRE-SANMLTNESA-N
XLogP4.49
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 11250273
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11341167
3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
CID 68714126
(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59483373
(2S)-2-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 69206535
5-(4-methylphenyl)-1-phenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide
CID 138377449
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
propyl 4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoate
CID 55755392
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55756894

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (CID 59788408) is (2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid is Cc1cc(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)nn1-c1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is BQAHPVMKMXDBRE-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N4O5S/c1-18(2)26(28(34)35)31-38(36,37)24-15-11-21(12-16-24)20-9-13-22(14-10-20)29-27(33)25-17-19(3)32(30-25)23-7-5-4-6-8-23/h4-18,26,31H,1-3H3,(H,29,33)(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 532.62 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 59788408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).