(2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid

C34H34F3NO3S — CID 141046896

IUPAC(2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](S(Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C34H34F3NO3S/c35-31-18-33(37)32(36)16-28(31)20-41-21-29-17-30(19-38(29)34(39)40)42(22-25-10-4-1-5-11-25,23-26-12-6-2-7-13-26)24-27-14-8-3-9-15-27/h1-16,18,29-30H,17,19-24H2,(H,39,40)/t29-,30+/m0/s1
InChIKeySINJAKATZSKWQV-XZWHSSHBSA-N
MW593.71 g/mol
LogP8.15
Rot. Bonds11

About (2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 141046896) has the molecular formula C34H34F3NO3S and a molecular weight of 593.71 g/mol. Its IUPAC name is (2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID141046896
Molecular FormulaC34H34F3NO3S
Molecular Weight593.71 g/mol
Exact Mass593.22
IUPAC Name(2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@H](S(Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C34H34F3NO3S/c35-31-18-33(37)32(36)16-28(31)20-41-21-29-17-30(19-38(29)34(39)40)42(22-25-10-4-1-5-11-25,23-26-12-6-2-7-13-26)24-27-14-8-3-9-15-27/h1-16,18,29-30H,17,19-24H2,(H,39,40)/t29-,30+/m0/s1
InChIKeySINJAKATZSKWQV-XZWHSSHBSA-N
XLogP8.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-2-(2,4,5-trifluoro-benzyloxymethyl)-4-tritylsulfanyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 11786887
Pyrrolidin-1-yl-[2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidin-1-yl]methanone
CID 22671617
2-[(2,4,5-Trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid
CID 22671682
(2S,4R)-4-sulfanyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid
CID 23519858
(2S,4R)-N-butyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
CID 69428390
(2-ethoxy-2-oxoethyl) (2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 69429425
(2S,4R)-Pyrrolidin-1-yl-[2-(2,4,5-trifluoro-benzyloxymethyl)-4-tritylsulfanyl-pyrrolidin-1-yl]-methanone
CID 69430562
(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxylic acid
CID 69430622
(2S,4R)-N-benzyl-N-methyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
CID 69431272
(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-sulfonic acid
CID 69431302
2-[(2S,4R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carbonyl]oxyacetic acid
CID 69433230
(2S,4R)-N-pentyl-2-[(2,4,5-trifluorophenyl)methoxymethyl]-4-tritylsulfanylpyrrolidine-1-carboxamide
CID 70004429

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid (CID 141046896) is (2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@H](S(Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of (2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SINJAKATZSKWQV-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H34F3NO3S/c35-31-18-33(37)32(36)16-28(31)20-41-21-29-17-30(19-38(29)34(39)40)42(22-25-10-4-1-5-11-25,23-26-12-6-2-7-13-26)24-27-14-8-3-9-15-27/h1-16,18,29-30H,17,19-24H2,(H,39,40)/t29-,30+/m0/s1.
What are the key properties of (2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 593.71 g/mol, XLogP of 8.15, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(tribenzyl-λ4-sulfanyl)-2-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141046896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).