phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C37H45NO5S — CID 139339289

IUPACphenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCSc1ccc(C(=O)C2CN(C(=O)Oc3ccccc3)CC2CCc2cc(C)c(OC(C)(C)C(=O)CC(C)C)c(C)c2)cc1
InChIInChI=1S/C37H45NO5S/c1-24(2)19-33(39)37(5,6)43-35-25(3)20-27(21-26(35)4)13-14-29-22-38(36(41)42-30-11-9-8-10-12-30)23-32(29)34(40)28-15-17-31(44-7)18-16-28/h8-12,15-18,20-21,24,29,32H,13-14,19,22-23H2,1-7H3
InChIKeyAZLCPPOPJLDZMY-UHFFFAOYSA-N
MW615.84 g/mol
LogP8.36
Rot. Bonds12

About phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 139339289) has the molecular formula C37H45NO5S and a molecular weight of 615.84 g/mol. Its IUPAC name is phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID139339289
Molecular FormulaC37H45NO5S
Molecular Weight615.84 g/mol
Exact Mass615.30
IUPAC Namephenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCSc1ccc(C(=O)C2CN(C(=O)Oc3ccccc3)CC2CCc2cc(C)c(OC(C)(C)C(=O)CC(C)C)c(C)c2)cc1
InChIInChI=1S/C37H45NO5S/c1-24(2)19-33(39)37(5,6)43-35-25(3)20-27(21-26(35)4)13-14-29-22-38(36(41)42-30-11-9-8-10-12-30)23-32(29)34(40)28-15-17-31(44-7)18-16-28/h8-12,15-18,20-21,24,29,32H,13-14,19,22-23H2,1-7H3
InChIKeyAZLCPPOPJLDZMY-UHFFFAOYSA-N
XLogP8.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.84
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 139339289) is phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CSc1ccc(C(=O)C2CN(C(=O)Oc3ccccc3)CC2CCc2cc(C)c(OC(C)(C)C(=O)CC(C)C)c(C)c2)cc1.
What is the InChIKey of phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is AZLCPPOPJLDZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45NO5S/c1-24(2)19-33(39)37(5,6)43-35-25(3)20-27(21-26(35)4)13-14-29-22-38(36(41)42-30-11-9-8-10-12-30)23-32(29)34(40)28-15-17-31(44-7)18-16-28/h8-12,15-18,20-21,24,29,32H,13-14,19,22-23H2,1-7H3.
What are the key properties of phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 615.84 g/mol, XLogP of 8.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[2-[4-(2,5-dimethyl-3-oxohexan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139339289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).