(6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

C33H38N2O5S — CID 159458528

IUPAC(6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccc(C)nc3)C[C@@H]2Cc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1
InChIInChI=1S/C33H38N2O5S/c1-20-14-24(15-21(2)31(20)40-33(5,6)23(4)36)16-26-18-35(32(38)39-27-11-8-22(3)34-17-27)19-29(26)30(37)25-9-12-28(41-7)13-10-25/h8-15,17,26,29H,16,18-19H2,1-7H3/t26-,29-/m0/s1
InChIKeyQQDBBCDAEMUBKD-WNJJXGMVSA-N
MW574.74 g/mol
LogP6.65
Rot. Bonds9

About (6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate

(6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 159458528) has the molecular formula C33H38N2O5S and a molecular weight of 574.74 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID159458528
Molecular FormulaC33H38N2O5S
Molecular Weight574.74 g/mol
Exact Mass574.25
IUPAC Name(6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
SMILESCSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccc(C)nc3)C[C@@H]2Cc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1
InChIInChI=1S/C33H38N2O5S/c1-20-14-24(15-21(2)31(20)40-33(5,6)23(4)36)16-26-18-35(32(38)39-27-11-8-22(3)34-17-27)19-29(26)30(37)25-9-12-28(41-7)13-10-25/h8-15,17,26,29H,16,18-19H2,1-7H3/t26-,29-/m0/s1
InChIKeyQQDBBCDAEMUBKD-WNJJXGMVSA-N
XLogP6.65
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.74
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of (6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate (CID 159458528) is (6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is CSc1ccc(C(=O)[C@H]2CN(C(=O)Oc3ccc(C)nc3)C[C@@H]2Cc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.
What is the InChIKey of (6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is QQDBBCDAEMUBKD-WNJJXGMVSA-N. The full InChI is InChI=1S/C33H38N2O5S/c1-20-14-24(15-21(2)31(20)40-33(5,6)23(4)36)16-26-18-35(32(38)39-27-11-8-22(3)34-17-27)19-29(26)30(37)25-9-12-28(41-7)13-10-25/h8-15,17,26,29H,16,18-19H2,1-7H3/t26-,29-/m0/s1.
What are the key properties of (6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate?
(6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 574.74 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl) (3R,4R)-3-[[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]methyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 159458528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).