(3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine

C29H33N5O3S — CID 24825370

IUPAC(3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine
SMILESCOc1ccc(-c2nc(-c3ccccc3)[nH]c2CCNS(=O)(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C29H33N5O3S/c1-37-26-14-12-23(13-15-26)28-27(31-29(32-28)24-10-6-3-7-11-24)16-18-30-38(35,36)33-25-17-19-34(21-25)20-22-8-4-2-5-9-22/h2-15,25,30,33H,16-21H2,1H3,(H,31,32)/t25-/m1/s1
InChIKeyLCDMIYWQGJMRDQ-RUZDIDTESA-N
MW531.68 g/mol
LogP3.99
Rot. Bonds11

About (3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine

(3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine (PubChem CID 24825370) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 g/mol. Its IUPAC name is (3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine
PubChem CID24825370
Molecular FormulaC29H33N5O3S
Molecular Weight531.68 g/mol
Exact Mass531.23
IUPAC Name(3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine
SMILESCOc1ccc(-c2nc(-c3ccccc3)[nH]c2CCNS(=O)(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C29H33N5O3S/c1-37-26-14-12-23(13-15-26)28-27(31-29(32-28)24-10-6-3-7-11-24)16-18-30-38(35,36)33-25-17-19-34(21-25)20-22-8-4-2-5-9-22/h2-15,25,30,33H,16-21H2,1H3,(H,31,32)/t25-/m1/s1
InChIKeyLCDMIYWQGJMRDQ-RUZDIDTESA-N
XLogP3.99
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine (CID 24825370) is (3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine is COc1ccc(-c2nc(-c3ccccc3)[nH]c2CCNS(=O)(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of (3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine?
The InChIKey is LCDMIYWQGJMRDQ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-37-26-14-12-23(13-15-26)28-27(31-29(32-28)24-10-6-3-7-11-24)16-18-30-38(35,36)33-25-17-19-34(21-25)20-22-8-4-2-5-9-22/h2-15,25,30,33H,16-21H2,1H3,(H,31,32)/t25-/m1/s1.
What are the key properties of (3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine?
(3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine has a molecular weight of 531.68 g/mol, XLogP of 3.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-N-[2-[4-(4-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]ethylsulfamoyl]pyrrolidin-3-amine is sourced from PubChem (CID 24825370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).