1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione

C24H27N3O5S — CID 57386270

IUPAC1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCS(=O)(=O)N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H27N3O5S/c28-22-14-17-26(23(29)25-22)15-8-18-33(31,32)27-16-7-13-21(27)24(30,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14,17,21,30H,7-8,13,15-16,18H2,(H,25,28,29)/t21-/m0/s1
InChIKeyNBGXNYZRJDHHHU-NRFANRHFSA-N
MW469.56 g/mol
LogP1.66
Rot. Bonds8

About 1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione

1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione (PubChem CID 57386270) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione
PubChem CID57386270
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCS(=O)(=O)N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C24H27N3O5S/c28-22-14-17-26(23(29)25-22)15-8-18-33(31,32)27-16-7-13-21(27)24(30,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14,17,21,30H,7-8,13,15-16,18H2,(H,25,28,29)/t21-/m0/s1
InChIKeyNBGXNYZRJDHHHU-NRFANRHFSA-N
XLogP1.66
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-({(2r)-2-[hydroxy(Diphenyl)methyl]pyrrolidin-1-Yl}sulfonyl)propyl]pyrimidine-2,4(1h,3h)-Dione
CID 49786956
1-[4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
CID 45107976
1-[4-[(2S)-2-[bis(4-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
CID 45108053
1-[4-[(2S)-2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
CID 45108085
1-[3-[(2R)-2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione
CID 57386271
1-[3-[(2R)-2-[bis(4-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione
CID 57386272
1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 57386015
4-(2,4-dioxopyrimidin-1-yl)-N-(1-hydroxy-2-methyl-1,1-diphenylpropan-2-yl)butanamide
CID 44622389
1-[4-[(2R)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-oxobutyl]pyrimidine-2,4-dione
CID 45108087
4-(2,4-dioxopyrimidin-1-yl)-N-(2-hydroxy-2,2-diphenylethyl)-N-methylbutanamide
CID 57385744
1-[3-[2-[Bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione
CID 67021760
1-[3-[2-[Hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione
CID 67021901

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione (CID 57386270) is 1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione is O=c1ccn(CCCS(=O)(=O)N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione?
The InChIKey is NBGXNYZRJDHHHU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O5S/c28-22-14-17-26(23(29)25-22)15-8-18-33(31,32)27-16-7-13-21(27)24(30,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,14,17,21,30H,7-8,13,15-16,18H2,(H,25,28,29)/t21-/m0/s1.
What are the key properties of 1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione?
1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione has a molecular weight of 469.56 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 57386270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).