(2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid

C30H28N4O5S2 — CID 11250273

IUPAC(2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(-c5ccccc5)nn(C)c4s3)cc2)cc1)C(=O)O
InChIInChI=1S/C30H28N4O5S2/c1-18(2)26(30(36)37)33-41(38,39)23-15-11-20(12-16-23)19-9-13-22(14-10-19)31-28(35)25-17-24-27(21-7-5-4-6-8-21)32-34(3)29(24)40-25/h4-18,26,33H,1-3H3,(H,31,35)(H,36,37)/t26-/m0/s1
InChIKeyGLEIJESJAZLMFY-SANMLTNESA-N
MW588.71 g/mol
LogP5.61
Rot. Bonds9

About (2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid

(2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 11250273) has the molecular formula C30H28N4O5S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID11250273
Molecular FormulaC30H28N4O5S2
Molecular Weight588.71 g/mol
Exact Mass588.15
IUPAC Name(2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(-c5ccccc5)nn(C)c4s3)cc2)cc1)C(=O)O
InChIInChI=1S/C30H28N4O5S2/c1-18(2)26(30(36)37)33-41(38,39)23-15-11-20(12-16-23)19-9-13-22(14-10-19)31-28(35)25-17-24-27(21-7-5-4-6-8-21)32-34(3)29(24)40-25/h4-18,26,33H,1-3H3,(H,31,35)(H,36,37)/t26-/m0/s1
InChIKeyGLEIJESJAZLMFY-SANMLTNESA-N
XLogP5.61
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-[[4-[4-(1-benzothiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 11341167
(2S)-3-methyl-2-[[4-[4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid
CID 59788408
3-methyl-2-[[4-[4-(thiophene-2-carbonylamino)phenyl]phenyl]sulfonylamino]butanoic acid
CID 68714126
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
1-benzyl-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 26072972
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-methylbutanoic acid
CID 773550
(2S)-2-[[4-[4-[(4-fluoro-3-methylbenzoyl)amino]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 59483373
ethyl 1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986498
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
ethyl 3-[[3-(4-chlorophenyl)-1-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]benzoate
CID 53020527
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 146045900

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid (CID 11250273) is (2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(-c5ccccc5)nn(C)c4s3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is GLEIJESJAZLMFY-SANMLTNESA-N. The full InChI is InChI=1S/C30H28N4O5S2/c1-18(2)26(30(36)37)33-41(38,39)23-15-11-20(12-16-23)19-9-13-22(14-10-19)31-28(35)25-17-24-27(21-7-5-4-6-8-21)32-34(3)29(24)40-25/h4-18,26,33H,1-3H3,(H,31,35)(H,36,37)/t26-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 588.71 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[4-[(1-methyl-3-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 11250273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).