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

C32H34N4O8S — CID 58102914

IUPAC(2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
SMILESCCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC)cc1
InChIInChI=1S/C32H34N4O8S/c1-3-9-24-19-27(30(38)33-26(29(37)31(39)40)18-21-10-5-4-6-11-21)34-36(24)20-22-14-16-23(17-15-22)25-12-7-8-13-28(25)45(42,43)35-32(41)44-2/h4-8,10-17,19,26,29,37H,3,9,18,20H2,1-2H3,(H,33,38)(H,35,41)(H,39,40)/t26-,29-/m1/s1
InChIKeyNFCCHICPMOPEDD-GGXMVOPNSA-N
MW634.71 g/mol
LogP3.38
Rot. Bonds13

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

(2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 58102914) has the molecular formula C32H34N4O8S and a molecular weight of 634.71 g/mol. Its IUPAC name is (2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID58102914
Molecular FormulaC32H34N4O8S
Molecular Weight634.71 g/mol
Exact Mass634.21
IUPAC Name(2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
SMILESCCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC)cc1
InChIInChI=1S/C32H34N4O8S/c1-3-9-24-19-27(30(38)33-26(29(37)31(39)40)18-21-10-5-4-6-11-21)34-36(24)20-22-14-16-23(17-15-22)25-12-7-8-13-28(25)45(42,43)35-32(41)44-2/h4-8,10-17,19,26,29,37H,3,9,18,20H2,1-2H3,(H,33,38)(H,35,41)(H,39,40)/t26-,29-/m1/s1
InChIKeyNFCCHICPMOPEDD-GGXMVOPNSA-N
XLogP3.38
TPSA176.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.71
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R)-3-[[1-[[4-[2-(cyclopropanecarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66758847
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
(2R,3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]-2-fluorophenyl]methyl]-5-ethoxypyrazole-3-carbonyl]amino]-2-hydroxy-4-phenylbutanoic acid
CID 66870073
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
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
4-(2-bromophenyl)-3-[[5-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]butanoic acid
CID 66870435
ethyl 2-[[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carbonyl]amino]-2-phenylacetate
CID 19799547

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid (CID 58102914) is (2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid is CCCc1cc(C(=O)N[C@H](Cc2ccccc2)[C@@H](O)C(=O)O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OC)cc1.
What is the InChIKey of (2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is NFCCHICPMOPEDD-GGXMVOPNSA-N. The full InChI is InChI=1S/C32H34N4O8S/c1-3-9-24-19-27(30(38)33-26(29(37)31(39)40)18-21-10-5-4-6-11-21)34-36(24)20-22-14-16-23(17-15-22)25-12-7-8-13-28(25)45(42,43)35-32(41)44-2/h4-8,10-17,19,26,29,37H,3,9,18,20H2,1-2H3,(H,33,38)(H,35,41)(H,39,40)/t26-,29-/m1/s1.
What are the key properties of (2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
(2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 634.71 g/mol, XLogP of 3.38, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hydroxy-3-[[1-[[4-[2-(methoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 58102914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).