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

C34H37Cl2FN2O4S — CID 86294334

About 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

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 (PubChem CID 86294334) has the molecular formula C34H37Cl2FN2O4S and a molecular weight of 659.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 86294334
• Molecular Formula: C34H37Cl2FN2O4S
• Molecular Weight: 659.65 g/mol
• Exact Mass: 658.18
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(C[C@]2(C)O[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)c(F)c3)N([C@H](CSC(C)(C)C)C3CC3)C2=O)nc1
• InChI: InChI=1S/C34H37Cl2FN2O4S/c1-33(2,3)44-19-28(20-9-10-20)39-29(21-12-14-26(36)27(37)16-21)30(22-7-6-8-24(35)15-22)43-34(4,32(39)41)17-25-13-11-23(18-38-25)31(40)42-5/h6-8,11-16,18,20,28-30H,9-10,17,19H2,1-5H3/t28-,29-,30-,34+/m1/s1
• InChIKey: MJNPIZNGWNFUEK-JCUDBWTNSA-N
• XLogP: 8.27
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.65
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(C[C@]2(C)O[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)c(F)c3)N([C@H](CSC(C)(C)C)C3CC3)C2=O)nc1.

What is the InChIKey of 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?

The InChIKey is MJNPIZNGWNFUEK-JCUDBWTNSA-N. The full InChI is InChI=1S/C34H37Cl2FN2O4S/c1-33(2,3)44-19-28(20-9-10-20)39-29(21-12-14-26(36)27(37)16-21)30(22-7-6-8-24(35)15-22)43-34(4,32(39)41)17-25-13-11-23(18-38-25)31(40)42-5/h6-8,11-16,18,20,28-30H,9-10,17,19H2,1-5H3/t28-,29-,30-,34+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 659.65 g/mol, XLogP of 8.27, 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-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 86294334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).