methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate

C34H38Cl2N2O4S — CID 130411284

IUPACmethyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C[C@]2(C)O[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N(C(CSC(C)(C)C)C3CC3)C2=O)nc1
InChIInChI=1S/C34H38Cl2N2O4S/c1-33(2,3)43-20-28(21-9-10-21)38-29(22-11-14-25(35)15-12-22)30(23-7-6-8-26(36)17-23)42-34(4,32(38)40)18-27-16-13-24(19-37-27)31(39)41-5/h6-8,11-17,19,21,28-30H,9-10,18,20H2,1-5H3/t28?,29-,30-,34+/m1/s1
InChIKeyQBOFQCNQORNAQE-XREAEOBSSA-N
MW641.66 g/mol
LogP8.13
Rot. Bonds9

About methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate

methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate (PubChem CID 130411284) has the molecular formula C34H38Cl2N2O4S and a molecular weight of 641.66 g/mol. Its IUPAC name is methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
PubChem CID130411284
Molecular FormulaC34H38Cl2N2O4S
Molecular Weight641.66 g/mol
Exact Mass640.19
IUPAC Namemethyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C[C@]2(C)O[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N(C(CSC(C)(C)C)C3CC3)C2=O)nc1
InChIInChI=1S/C34H38Cl2N2O4S/c1-33(2,3)43-20-28(21-9-10-21)38-29(22-11-14-25(35)15-12-22)30(23-7-6-8-26(36)17-23)42-34(4,32(38)40)18-27-16-13-24(19-37-27)31(39)41-5/h6-8,11-17,19,21,28-30H,9-10,18,20H2,1-5H3/t28?,29-,30-,34+/m1/s1
InChIKeyQBOFQCNQORNAQE-XREAEOBSSA-N
XLogP8.13
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.66
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-[[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
CID 86294334
methyl 6-[[(2S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
CID 130459438
methyl 6-[[(2R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
CID 130459498
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
methyl 6-[[(2R,6R)-5-(4-chloro-5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-6-(3-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
CID 130459522
methyl 6-[[(2R,5R)-5-(4-chlorophenyl)-4-(1-cyclopropyl-2-hydroxyethyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate
CID 130459496
(2S,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one
CID 130409515
2-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid;2-[[(2S,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid
CID 161206886
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
6-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1-oxidopyridin-1-ium-3-carboxylic acid
CID 130442704
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-[[(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 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate (CID 130411284) is methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(C[C@]2(C)O[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N(C(CSC(C)(C)C)C3CC3)C2=O)nc1.
What is the InChIKey of methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
The InChIKey is QBOFQCNQORNAQE-XREAEOBSSA-N. The full InChI is InChI=1S/C34H38Cl2N2O4S/c1-33(2,3)43-20-28(21-9-10-21)38-29(22-11-14-25(35)15-12-22)30(23-7-6-8-26(36)17-23)42-34(4,32(38)40)18-27-16-13-24(19-37-27)31(39)41-5/h6-8,11-17,19,21,28-30H,9-10,18,20H2,1-5H3/t28?,29-,30-,34+/m1/s1.
What are the key properties of methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate?
methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate has a molecular weight of 641.66 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S,5R,6R)-4-(2-tert-butylsulfanyl-1-cyclopropylethyl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 130411284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).