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

C32H33ClN4O6S — CID 66757982

IUPAC(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-chlorophenyl)butanoic acid
SMILESCCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C32H33ClN4O6S/c1-3-8-26-19-29(32(41)34-25(18-31(39)40)17-24-9-4-6-11-28(24)33)35-37(26)20-22-13-15-23(16-14-22)27-10-5-7-12-30(27)44(42,43)36-21(2)38/h4-7,9-16,19,25H,3,8,17-18,20H2,1-2H3,(H,34,41)(H,36,38)(H,39,40)/t25-/m1/s1
InChIKeyVWSLWGTZAOIINM-RUZDIDTESA-N
MW637.16 g/mol
LogP4.84
Rot. Bonds13

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

(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-chlorophenyl)butanoic acid (PubChem CID 66757982) has the molecular formula C32H33ClN4O6S and a molecular weight of 637.16 g/mol. Its IUPAC name is (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-chlorophenyl)butanoic acid
PubChem CID66757982
Molecular FormulaC32H33ClN4O6S
Molecular Weight637.16 g/mol
Exact Mass636.18
IUPAC Name(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-chlorophenyl)butanoic acid
SMILESCCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C32H33ClN4O6S/c1-3-8-26-19-29(32(41)34-25(18-31(39)40)17-24-9-4-6-11-28(24)33)35-37(26)20-22-13-15-23(16-14-22)27-10-5-7-12-30(27)44(42,43)36-21(2)38/h4-7,9-16,19,25H,3,8,17-18,20H2,1-2H3,(H,34,41)(H,36,38)(H,39,40)/t25-/m1/s1
InChIKeyVWSLWGTZAOIINM-RUZDIDTESA-N
XLogP4.84
TPSA147.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.16
LogP ≤ 54.84
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-chlorophenyl)butanoic acid?
The IUPAC name of (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-chlorophenyl)butanoic acid (CID 66757982) is (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-chlorophenyl)butanoic acid.
What is the SMILES notation for (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-chlorophenyl)butanoic acid?
The canonical SMILES for (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-chlorophenyl)butanoic acid is CCCc1cc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)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-chlorophenyl)butanoic acid?
The InChIKey is VWSLWGTZAOIINM-RUZDIDTESA-N. The full InChI is InChI=1S/C32H33ClN4O6S/c1-3-8-26-19-29(32(41)34-25(18-31(39)40)17-24-9-4-6-11-28(24)33)35-37(26)20-22-13-15-23(16-14-22)27-10-5-7-12-30(27)44(42,43)36-21(2)38/h4-7,9-16,19,25H,3,8,17-18,20H2,1-2H3,(H,34,41)(H,36,38)(H,39,40)/t25-/m1/s1.
What are the key properties of (3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-chlorophenyl)butanoic acid?
(3R)-3-[[1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-5-propylpyrazole-3-carbonyl]amino]-4-(2-chlorophenyl)butanoic acid has a molecular weight of 637.16 g/mol, XLogP of 4.84, 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-chlorophenyl)butanoic acid is sourced from PubChem (CID 66757982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).