(5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one

C28H29ClN4O3S — CID 70128104

IUPAC(5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one
SMILESC[C@@]1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)N(C[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)C1=O
InChIInChI=1S/C28H29ClN4O3S/c1-28(24-11-5-9-22(15-24)23-10-6-12-25(29)16-23)26(34)33(27(30)31-28)18-21-13-14-32(17-21)37(35,36)19-20-7-3-2-4-8-20/h2-12,15-16,21H,13-14,17-19H2,1H3,(H2,30,31)/t21-,28-/m0/s1
InChIKeyJXVYQJPLSAZKAQ-KMRXNPHXSA-N
MW537.09 g/mol
LogP4.23
Rot. Bonds7

About (5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one

(5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one (PubChem CID 70128104) has the molecular formula C28H29ClN4O3S and a molecular weight of 537.09 g/mol. Its IUPAC name is (5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one
PubChem CID70128104
Molecular FormulaC28H29ClN4O3S
Molecular Weight537.09 g/mol
Exact Mass536.16
IUPAC Name(5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one
SMILESC[C@@]1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)N(C[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)C1=O
InChIInChI=1S/C28H29ClN4O3S/c1-28(24-11-5-9-22(15-24)23-10-6-12-25(29)16-23)26(34)33(27(30)31-28)18-21-13-14-32(17-21)37(35,36)19-20-7-3-2-4-8-20/h2-12,15-16,21H,13-14,17-19H2,1H3,(H2,30,31)/t21-,28-/m0/s1
InChIKeyJXVYQJPLSAZKAQ-KMRXNPHXSA-N
XLogP4.23
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.09
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-3-[[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]imidazol-4-one
CID 158169162
2-amino-3-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one
CID 89247921
2-amino-3-[[(3S)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-[3-(3-hydroxyphenyl)phenyl]-5-methylimidazol-4-one
CID 89247646
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one
CID 59262451
2-amino-3-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-5-[3-(5-methoxy-3-pyridinyl)phenyl]-5-methylimidazol-4-one;urea
CID 158068870
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-difluorophenyl)phenyl]-5-methylimidazol-4-one;(5R,6S)-2-amino-5-benzyl-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-hydroxypropyl)imidazol-4-one
CID 161432350
3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide
CID 59386902
(3R)-3-[[2-amino-5-[3-(3-chlorophenyl)phenyl]-5-methyl-4H-imidazol-3-yl]methyl]-N-(2-phenylethyl)pyrrolidine-1-carboxamide
CID 89115928
2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(3-hydroxypropyl)imidazol-4-one
CID 59262567
2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one
CID 59388528
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-[(2-ethylpyrazol-3-yl)methyl]phenyl]-5-methylimidazol-4-one
CID 91402317
4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 59387080

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one?
The IUPAC name of (5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one (CID 70128104) is (5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one.
What is the SMILES notation for (5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one?
The canonical SMILES for (5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one is C[C@@]1(c2cccc(-c3cccc(Cl)c3)c2)N=C(N)N(C[C@H]2CCN(S(=O)(=O)Cc3ccccc3)C2)C1=O.
What is the InChIKey of (5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one?
The InChIKey is JXVYQJPLSAZKAQ-KMRXNPHXSA-N. The full InChI is InChI=1S/C28H29ClN4O3S/c1-28(24-11-5-9-22(15-24)23-10-6-12-25(29)16-23)26(34)33(27(30)31-28)18-21-13-14-32(17-21)37(35,36)19-20-7-3-2-4-8-20/h2-12,15-16,21H,13-14,17-19H2,1H3,(H2,30,31)/t21-,28-/m0/s1.
What are the key properties of (5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one?
(5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one has a molecular weight of 537.09 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-3-[[(3R)-1-benzylsulfonylpyrrolidin-3-yl]methyl]-5-[3-(3-chlorophenyl)phenyl]-5-methylimidazol-4-one is sourced from PubChem (CID 70128104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).