phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C34H39NO6S — CID 145439893

IUPACphenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H39NO6S/c1-6-39-32(37)34(3,4)41-30-19-13-24(20-23(30)2)12-14-26-21-35(33(38)40-27-10-8-7-9-11-27)22-29(26)31(36)25-15-17-28(42-5)18-16-25/h7-11,13,15-20,26,29H,6,12,14,21-22H2,1-5H3/t26-,29+/m0/s1
InChIKeyNJMKIAHHQIJPEJ-LITSAYRRSA-N
MW589.75 g/mol
LogP7.00
Rot. Bonds11

About phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 145439893) has the molecular formula C34H39NO6S and a molecular weight of 589.75 g/mol. Its IUPAC name is phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID145439893
Molecular FormulaC34H39NO6S
Molecular Weight589.75 g/mol
Exact Mass589.25
IUPAC Namephenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C34H39NO6S/c1-6-39-32(37)34(3,4)41-30-19-13-24(20-23(30)2)12-14-26-21-35(33(38)40-27-10-8-7-9-11-27)22-29(26)31(36)25-15-17-28(42-5)18-16-25/h7-11,13,15-20,26,29H,6,12,14,21-22H2,1-5H3/t26-,29+/m0/s1
InChIKeyNJMKIAHHQIJPEJ-LITSAYRRSA-N
XLogP7.00
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.75
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 145439893) is phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CCOC(=O)C(C)(C)Oc1ccc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is NJMKIAHHQIJPEJ-LITSAYRRSA-N. The full InChI is InChI=1S/C34H39NO6S/c1-6-39-32(37)34(3,4)41-30-19-13-24(20-23(30)2)12-14-26-21-35(33(38)40-27-10-8-7-9-11-27)22-29(26)31(36)25-15-17-28(42-5)18-16-25/h7-11,13,15-20,26,29H,6,12,14,21-22H2,1-5H3/t26-,29+/m0/s1.
What are the key properties of phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 589.75 g/mol, XLogP of 7.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3R,4S)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3-methylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145439893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).