phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C33H37NO6S — CID 139339004

IUPACphenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)Oc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C33H37NO6S/c1-7-38-31(36)33(4,5)40-30-21(2)17-24(18-22(30)3)27-19-34(32(37)39-25-11-9-8-10-12-25)20-28(27)29(35)23-13-15-26(41-6)16-14-23/h8-18,27-28H,7,19-20H2,1-6H3/t27-,28?/m1/s1
InChIKeyDPMSBYSSZKYSIV-QXPUDEPPSA-N
MW575.73 g/mol
LogP6.84
Rot. Bonds9

About phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 139339004) has the molecular formula C33H37NO6S and a molecular weight of 575.73 g/mol. Its IUPAC name is phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID139339004
Molecular FormulaC33H37NO6S
Molecular Weight575.73 g/mol
Exact Mass575.23
IUPAC Namephenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)Oc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1C
InChIInChI=1S/C33H37NO6S/c1-7-38-31(36)33(4,5)40-30-21(2)17-24(18-22(30)3)27-19-34(32(37)39-25-11-9-8-10-12-25)20-28(27)29(35)23-13-15-26(41-6)16-14-23/h8-18,27-28H,7,19-20H2,1-6H3/t27-,28?/m1/s1
InChIKeyDPMSBYSSZKYSIV-QXPUDEPPSA-N
XLogP6.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 139339004) is phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CCOC(=O)C(C)(C)Oc1c(C)cc([C@H]2CN(C(=O)Oc3ccccc3)CC2C(=O)c2ccc(SC)cc2)cc1C.
What is the InChIKey of phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is DPMSBYSSZKYSIV-QXPUDEPPSA-N. The full InChI is InChI=1S/C33H37NO6S/c1-7-38-31(36)33(4,5)40-30-21(2)17-24(18-22(30)3)27-19-34(32(37)39-25-11-9-8-10-12-25)20-28(27)29(35)23-13-15-26(41-6)16-14-23/h8-18,27-28H,7,19-20H2,1-6H3/t27-,28?/m1/s1.
What are the key properties of phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 575.73 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139339004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).