(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid

C33H35FN4O7S — CID 66871066

IUPAC(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F
InChIInChI=1S/C33H35FN4O7S/c1-3-4-12-25-19-29(32(41)35-28(31(40)33(42)43)17-22-10-6-5-7-11-22)36-38(25)20-24-16-15-23(18-27(24)34)26-13-8-9-14-30(26)46(44,45)37-21(2)39/h5-11,13-16,18-19,28,31,40H,3-4,12,17,20H2,1-2H3,(H,35,41)(H,37,39)(H,42,43)/t28-,31-/m1/s1
InChIKeyNQTQRZDSQIACNQ-GRKNLSHJSA-N
MW650.73 g/mol
LogP3.69
Rot. Bonds14

About (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid

(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 66871066) has the molecular formula C33H35FN4O7S and a molecular weight of 650.73 g/mol. Its IUPAC name is (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
PubChem CID66871066
Molecular FormulaC33H35FN4O7S
Molecular Weight650.73 g/mol
Exact Mass650.22
IUPAC Name(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F
InChIInChI=1S/C33H35FN4O7S/c1-3-4-12-25-19-29(32(41)35-28(31(40)33(42)43)17-22-10-6-5-7-11-22)36-38(25)20-24-16-15-23(18-27(24)34)26-13-8-9-14-30(26)46(44,45)37-21(2)39/h5-11,13-16,18-19,28,31,40H,3-4,12,17,20H2,1-2H3,(H,35,41)(H,37,39)(H,42,43)/t28-,31-/m1/s1
InChIKeyNQTQRZDSQIACNQ-GRKNLSHJSA-N
XLogP3.69
TPSA167.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.73
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

US10759813, Example 15-35
CID 67969395
US10759813, Example 15-34
CID 67969414
US10759813, Example 15-36
CID 67969462
US10759813, Example 15-77
CID 67969514
N-(5-{[((3S,2R)-3-{[3-(tert-Butyl)-1-benzylpyrazol-5-yl]carbonylamino}-2-hydroxy-4-phenylbutyl)(2-methylpropyl)amino]sulfonyl}-2-fluorophenyl)acetamide
CID 472439
(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 66757728
(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66757768
(2R,3R)-3-[[1-[[4-[2-[(2-fluorobenzoyl)sulfamoyl]phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66757873
(2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propyl-1H-pyrazole-3-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 66757874
(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66757875
(2R,3R)-3-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl-(5-propylpyrazole-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 66757876
2-[4-[[3-[(1-Carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-5-propylpyrazol-1-yl]methyl]-2,3-difluorophenyl]benzoic acid
CID 66759304

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (CID 66871066) is (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is CCCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1F.
What is the InChIKey of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is NQTQRZDSQIACNQ-GRKNLSHJSA-N. The full InChI is InChI=1S/C33H35FN4O7S/c1-3-4-12-25-19-29(32(41)35-28(31(40)33(42)43)17-22-10-6-5-7-11-22)36-38(25)20-24-16-15-23(18-27(24)34)26-13-8-9-14-30(26)46(44,45)37-21(2)39/h5-11,13-16,18-19,28,31,40H,3-4,12,17,20H2,1-2H3,(H,35,41)(H,37,39)(H,42,43)/t28-,31-/m1/s1.
What are the key properties of (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 650.73 g/mol, XLogP of 3.69, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-butylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 66871066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).