(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid

C33H36N4O6S — CID 66758550

IUPAC(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid
SMILESCCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2C)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C33H36N4O6S/c1-4-9-28-20-30(33(41)34-27(19-32(39)40)18-26-11-6-5-10-22(26)2)35-37(28)21-24-14-16-25(17-15-24)29-12-7-8-13-31(29)44(42,43)36-23(3)38/h5-8,10-17,20,27H,4,9,18-19,21H2,1-3H3,(H,34,41)(H,36,38)(H,39,40)/t27-/m1/s1
InChIKeyXTANZMNHTZWSOM-HHHXNRCGSA-N
MW616.74 g/mol
LogP4.50
Rot. Bonds13

About (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid

(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid (PubChem CID 66758550) has the molecular formula C33H36N4O6S and a molecular weight of 616.74 g/mol. Its IUPAC name is (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid
PubChem CID66758550
Molecular FormulaC33H36N4O6S
Molecular Weight616.74 g/mol
Exact Mass616.24
IUPAC Name(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid
SMILESCCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2C)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C33H36N4O6S/c1-4-9-28-20-30(33(41)34-27(19-32(39)40)18-26-11-6-5-10-22(26)2)35-37(28)21-24-14-16-25(17-15-24)29-12-7-8-13-31(29)44(42,43)36-23(3)38/h5-8,10-17,20,27H,4,9,18-19,21H2,1-3H3,(H,34,41)(H,36,38)(H,39,40)/t27-/m1/s1
InChIKeyXTANZMNHTZWSOM-HHHXNRCGSA-N
XLogP4.50
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid (CID 66758550) is (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid is CCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2C)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1.
What is the InChIKey of (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid?
The InChIKey is XTANZMNHTZWSOM-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H36N4O6S/c1-4-9-28-20-30(33(41)34-27(19-32(39)40)18-26-11-6-5-10-22(26)2)35-37(28)21-24-14-16-25(17-15-24)29-12-7-8-13-31(29)44(42,43)36-23(3)38/h5-8,10-17,20,27H,4,9,18-19,21H2,1-3H3,(H,34,41)(H,36,38)(H,39,40)/t27-/m1/s1.
What are the key properties of (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid?
(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid has a molecular weight of 616.74 g/mol, XLogP of 4.50, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 66758550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).