methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate

C38H43Cl2FN2O7S — CID 123429337

IUPACmethyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2(C)CC(c3cccc(Cl)c3)C(c3ccc(Cl)c(F)c3)N(C(CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)cc1OC
InChIInChI=1S/C38H43Cl2FN2O7S/c1-37(2,3)51(47,48)21-31(22-10-11-22)43-34(24-12-15-29(40)30(41)17-24)28(23-8-7-9-25(39)16-23)19-38(4,36(43)46)20-33(44)42-26-13-14-27(35(45)50-6)32(18-26)49-5/h7-9,12-18,22,28,31,34H,10-11,19-21H2,1-6H3,(H,42,44)
InChIKeyZVSNEJLKZFNPRE-UHFFFAOYSA-N
MW761.74 g/mol
LogP8.01
Rot. Bonds11

About methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate

methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate (PubChem CID 123429337) has the molecular formula C38H43Cl2FN2O7S and a molecular weight of 761.74 g/mol. Its IUPAC name is methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate
PubChem CID123429337
Molecular FormulaC38H43Cl2FN2O7S
Molecular Weight761.74 g/mol
Exact Mass760.22
IUPAC Namemethyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2(C)CC(c3cccc(Cl)c3)C(c3ccc(Cl)c(F)c3)N(C(CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)cc1OC
InChIInChI=1S/C38H43Cl2FN2O7S/c1-37(2,3)51(47,48)21-31(22-10-11-22)43-34(24-12-15-29(40)30(41)17-24)28(23-8-7-9-25(39)16-23)19-38(4,36(43)46)20-33(44)42-26-13-14-27(35(45)50-6)32(18-26)49-5/h7-9,12-18,22,28,31,34H,10-11,19-21H2,1-6H3,(H,42,44)
InChIKeyZVSNEJLKZFNPRE-UHFFFAOYSA-N
XLogP8.01
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.74
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate with MolForge

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Related Compounds

4-[[2-[(3R,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoic acid
CID 90368833
2-[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]acetamide
CID 130409522
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-(methylsulfamoyl)ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999048
2-[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfamoyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573543
6-[[(3S,5R,6S)-1-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl]pyridine-3-carboxylic acid
CID 90655409
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-cyclopropyl-2-cyclopropylsulfonylethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 175119977
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[(2-fluorophenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118709127
2-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid
CID 86294332
[2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(2-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetyl] 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[2-(4-chlorophenyl)sulfonyl-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetate
CID 123824026
6-[[4-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylic acid
CID 123473143
N-(3-bromo-4-fluorophenyl)-2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[3-methyl-1-(propan-2-ylsulfonimidoyl)butan-2-yl]-2-oxopiperidin-3-yl]acetamide
CID 166930390
[2-[[(2R,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazol-5-yl] hydrogen carbonate
CID 130442708

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate?
The IUPAC name of methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate (CID 123429337) is methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate is COC(=O)c1ccc(NC(=O)CC2(C)CC(c3cccc(Cl)c3)C(c3ccc(Cl)c(F)c3)N(C(CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)cc1OC.
What is the InChIKey of methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate?
The InChIKey is ZVSNEJLKZFNPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2FN2O7S/c1-37(2,3)51(47,48)21-31(22-10-11-22)43-34(24-12-15-29(40)30(41)17-24)28(23-8-7-9-25(39)16-23)19-38(4,36(43)46)20-33(44)42-26-13-14-27(35(45)50-6)32(18-26)49-5/h7-9,12-18,22,28,31,34H,10-11,19-21H2,1-6H3,(H,42,44).
What are the key properties of methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate?
methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate has a molecular weight of 761.74 g/mol, XLogP of 8.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 123429337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).