(2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid

C34H36N4O7S — CID 66758847

IUPAC(2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIInChI=1S/C34H36N4O7S/c1-2-8-26-20-29(33(41)35-28(31(39)34(42)43)19-22-9-4-3-5-10-22)36-38(26)21-23-13-15-24(16-14-23)27-11-6-7-12-30(27)46(44,45)37-32(40)25-17-18-25/h3-7,9-16,20,25,28,31,39H,2,8,17-19,21H2,1H3,(H,35,41)(H,37,40)(H,42,43)/t28-,31-/m1/s1
InChIKeyAODQIRAKBUYJFS-GRKNLSHJSA-N
MW644.75 g/mol
LogP3.55
Rot. Bonds14

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

(2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 66758847) has the molecular formula C34H36N4O7S and a molecular weight of 644.75 g/mol. Its IUPAC name is (2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
PubChem CID66758847
Molecular FormulaC34H36N4O7S
Molecular Weight644.75 g/mol
Exact Mass644.23
IUPAC Name(2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
SMILESCCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIInChI=1S/C34H36N4O7S/c1-2-8-26-20-29(33(41)35-28(31(39)34(42)43)19-22-9-4-3-5-10-22)36-38(26)21-23-13-15-24(16-14-23)27-11-6-7-12-30(27)46(44,45)37-32(40)25-17-18-25/h3-7,9-16,20,25,28,31,39H,2,8,17-19,21H2,1H3,(H,35,41)(H,37,40)(H,42,43)/t28-,31-/m1/s1
InChIKeyAODQIRAKBUYJFS-GRKNLSHJSA-N
XLogP3.55
TPSA167.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.75
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid with MolForge

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Related Compounds

(2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
CID 58102914
1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide
CID 87138244
(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid
CID 66758550
3-[[1-[[2,6-difluoro-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66900406
(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66870073
1-[[4-[2-(acetylsulfamoyl)phenyl]-2,6-difluorophenyl]methyl]-N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-5-propylpyrazole-3-carboxamide
CID 87185283
(3R)-3-[[1-[[5-[2-(acetylsulfamoyl)phenyl]pyrazin-2-yl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
CID 66757641
3-[(1-carboxy-1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-1-[(4-chlorophenyl)methyl]pyrazole-5-carboxylic acid
CID 71074172
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
CID 14987360
(2R,3R)-2-hydroxy-4-phenyl-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 68594698
N-[2-[4-[[3-propyl-5-(trifluoromethylsulfonylamino)-1,2-thiazol-4-yl]methyl]phenyl]phenyl]sulfonylcyclopropanecarboxamide
CID 67868982
4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid
CID 66870435

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of (2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid (CID 66758847) is (2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for (2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for (2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is CCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1.
What is the InChIKey of (2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is AODQIRAKBUYJFS-GRKNLSHJSA-N. The full InChI is InChI=1S/C34H36N4O7S/c1-2-8-26-20-29(33(41)35-28(31(39)34(42)43)19-22-9-4-3-5-10-22)36-38(26)21-23-13-15-24(16-14-23)27-11-6-7-12-30(27)46(44,45)37-32(40)25-17-18-25/h3-7,9-16,20,25,28,31,39H,2,8,17-19,21H2,1H3,(H,35,41)(H,37,40)(H,42,43)/t28-,31-/m1/s1.
What are the key properties of (2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid?
(2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 644.75 g/mol, XLogP of 3.55, 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-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 66758847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).