phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C130H142F2N4O20S4 — CID 158475214

IUPACphenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(C)=O)c(F)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CCc2ccc(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CCc2ccc(OC(C)(C)C(C)=O)c(F)c2)cc1
InChIInChI=1S/2C33H37NO5S.2C32H34FNO5S/c2*1-22-19-24(12-18-30(22)39-33(3,4)23(2)35)11-13-26-20-34(32(37)38-27-9-7-6-8-10-27)21-29(26)31(36)25-14-16-28(40-5)17-15-25;2*1-21(35)32(2,3)39-29-17-11-22(18-28(29)33)10-12-24-19-34(31(37)38-25-8-6-5-7-9-25)20-27(24)30(36)23-13-15-26(40-4)16-14-23/h2*6-10,12,14-19,26,29H,11,13,20-21H2,1-5H3;2*5-9,11,13-18,24,27H,10,12,19-20H2,1-4H3/t2*26-,29-;2*24-,27-/m1010/s1
InChIKeyHGVSMEUYWWSSOB-YAMNZELPSA-N
MW2246.84 g/mol
LogP27.76
Rot. Bonds40

About phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 158475214) has the molecular formula C130H142F2N4O20S4 and a molecular weight of 2246.84 g/mol. Its IUPAC name is phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID158475214
Molecular FormulaC130H142F2N4O20S4
Molecular Weight2246.84 g/mol
Exact Mass2244.91
IUPAC Namephenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(C)=O)c(F)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CCc2ccc(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CCc2ccc(OC(C)(C)C(C)=O)c(F)c2)cc1
InChIInChI=1S/2C33H37NO5S.2C32H34FNO5S/c2*1-22-19-24(12-18-30(22)39-33(3,4)23(2)35)11-13-26-20-34(32(37)38-27-9-7-6-8-10-27)21-29(26)31(36)25-14-16-28(40-5)17-15-25;2*1-21(35)32(2,3)39-29-17-11-22(18-28(29)33)10-12-24-19-34(31(37)38-25-8-6-5-7-9-25)20-27(24)30(36)23-13-15-26(40-4)16-14-23/h2*6-10,12,14-19,26,29H,11,13,20-21H2,1-5H3;2*5-9,11,13-18,24,27H,10,12,19-20H2,1-4H3/t2*26-,29-;2*24-,27-/m1010/s1
InChIKeyHGVSMEUYWWSSOB-YAMNZELPSA-N
XLogP27.76
TPSA291.64 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms160
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002246.84
LogP ≤ 527.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 158475214) is phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2CCc2ccc(OC(C)(C)C(C)=O)c(F)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CCc2ccc(OC(C)(C)C(C)=O)c(C)c2)cc1.CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2CCc2ccc(OC(C)(C)C(C)=O)c(F)c2)cc1.
What is the InChIKey of phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is HGVSMEUYWWSSOB-YAMNZELPSA-N. The full InChI is InChI=1S/2C33H37NO5S.2C32H34FNO5S/c2*1-22-19-24(12-18-30(22)39-33(3,4)23(2)35)11-13-26-20-34(32(37)38-27-9-7-6-8-10-27)21-29(26)31(36)25-14-16-28(40-5)17-15-25;2*1-21(35)32(2,3)39-29-17-11-22(18-28(29)33)10-12-24-19-34(31(37)38-25-8-6-5-7-9-25)20-27(24)30(36)23-13-15-26(40-4)16-14-23/h2*6-10,12,14-19,26,29H,11,13,20-21H2,1-5H3;2*5-9,11,13-18,24,27H,10,12,19-20H2,1-4H3/t2*26-,29-;2*24-,27-/m1010/s1.
What are the key properties of phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 2246.84 g/mol, XLogP of 27.76, 40 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S,4S)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-fluoro-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3S,4S)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate;phenyl (3R,4R)-3-[2-[3-methyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 158475214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).