[3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone

C32H35ClFNO6S — CID 67388930

IUPAC[3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4cc(C(=O)N5CCCC5)ccc4F)[C@H](O)[C@@H](O)C3O)ccc2Cl)cc1
InChIInChI=1S/C32H35ClFNO6S/c1-2-40-23-9-5-19(6-10-23)15-22-16-20(7-11-24(22)33)31-30(38)29(37)28(36)26(41-31)18-42-27-17-21(8-12-25(27)34)32(39)35-13-3-4-14-35/h5-12,16-17,26,28-31,36-38H,2-4,13-15,18H2,1H3/t26-,28+,29-,30?,31+/m1/s1
InChIKeyNWRJMIRWTMMLCF-YIKQDBPZSA-N
MW616.15 g/mol
LogP5.02
Rot. Bonds9

About [3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone

[3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 67388930) has the molecular formula C32H35ClFNO6S and a molecular weight of 616.15 g/mol. Its IUPAC name is [3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone
PubChem CID67388930
Molecular FormulaC32H35ClFNO6S
Molecular Weight616.15 g/mol
Exact Mass615.19
IUPAC Name[3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4cc(C(=O)N5CCCC5)ccc4F)[C@H](O)[C@@H](O)C3O)ccc2Cl)cc1
InChIInChI=1S/C32H35ClFNO6S/c1-2-40-23-9-5-19(6-10-23)15-22-16-20(7-11-24(22)33)31-30(38)29(37)28(36)26(41-31)18-42-27-17-21(8-12-25(27)34)32(39)35-13-3-4-14-35/h5-12,16-17,26,28-31,36-38H,2-4,13-15,18H2,1H3/t26-,28+,29-,30?,31+/m1/s1
InChIKeyNWRJMIRWTMMLCF-YIKQDBPZSA-N
XLogP5.02
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.15
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

2-[3-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-2-pyrrolidin-1-ylacetaldehyde
CID 87345195
N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide
CID 67295562
2-[4-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]acetic acid
CID 45110100
2-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-N,N-dimethylbenzamide
CID 67295748
2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde
CID 123631486
3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
CID 58436570
[(2S)-1-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl]pyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 45111846
[3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone
CID 163834479
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone (CID 67388930) is [3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4cc(C(=O)N5CCCC5)ccc4F)[C@H](O)[C@@H](O)C3O)ccc2Cl)cc1.
What is the InChIKey of [3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is NWRJMIRWTMMLCF-YIKQDBPZSA-N. The full InChI is InChI=1S/C32H35ClFNO6S/c1-2-40-23-9-5-19(6-10-23)15-22-16-20(7-11-24(22)33)31-30(38)29(37)28(36)26(41-31)18-42-27-17-21(8-12-25(27)34)32(39)35-13-3-4-14-35/h5-12,16-17,26,28-31,36-38H,2-4,13-15,18H2,1H3/t26-,28+,29-,30?,31+/m1/s1.
What are the key properties of [3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone?
[3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 616.15 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2S,3R,4S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 67388930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).