2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide

C33H35Cl2FN2O5S — CID 89490627

IUPAC2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@H](CC(=O)Nc2ccccc2F)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H35Cl2FN2O5S/c1-33(2,3)44(41,42)19-27(20-11-12-20)38-30(21-13-15-23(34)16-14-21)31(22-7-6-8-24(35)17-22)43-28(32(38)40)18-29(39)37-26-10-5-4-9-25(26)36/h4-10,13-17,20,27-28,30-31H,11-12,18-19H2,1-3H3,(H,37,39)/t27-,28+,30-,31-/m1/s1
InChIKeyPEAFSXZIAQMWON-UVXOPOLESA-N
MW661.62 g/mol
LogP7.16
Rot. Bonds9

About 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide

2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide (PubChem CID 89490627) has the molecular formula C33H35Cl2FN2O5S and a molecular weight of 661.62 g/mol. Its IUPAC name is 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide
PubChem CID89490627
Molecular FormulaC33H35Cl2FN2O5S
Molecular Weight661.62 g/mol
Exact Mass660.16
IUPAC Name2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide
SMILESCC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@H](CC(=O)Nc2ccccc2F)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C33H35Cl2FN2O5S/c1-33(2,3)44(41,42)19-27(20-11-12-20)38-30(21-13-15-23(34)16-14-21)31(22-7-6-8-24(35)17-22)43-28(32(38)40)18-29(39)37-26-10-5-4-9-25(26)36/h4-10,13-17,20,27-28,30-31H,11-12,18-19H2,1-3H3,(H,37,39)/t27-,28+,30-,31-/m1/s1
InChIKeyPEAFSXZIAQMWON-UVXOPOLESA-N
XLogP7.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.62
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide (CID 89490627) is 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide is CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@H](CC(=O)Nc2ccccc2F)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide?
The InChIKey is PEAFSXZIAQMWON-UVXOPOLESA-N. The full InChI is InChI=1S/C33H35Cl2FN2O5S/c1-33(2,3)44(41,42)19-27(20-11-12-20)38-30(21-13-15-23(34)16-14-21)31(22-7-6-8-24(35)17-22)43-28(32(38)40)18-29(39)37-26-10-5-4-9-25(26)36/h4-10,13-17,20,27-28,30-31H,11-12,18-19H2,1-3H3,(H,37,39)/t27-,28+,30-,31-/m1/s1.
What are the key properties of 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide?
2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide has a molecular weight of 661.62 g/mol, XLogP of 7.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 89490627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).