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

C28H33Cl2FN2O5S — CID 130409522

About 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

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 (PubChem CID 130409522) has the molecular formula C28H33Cl2FN2O5S and a molecular weight of 599.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 130409522
• Molecular Formula: C28H33Cl2FN2O5S
• Molecular Weight: 599.55 g/mol
• Exact Mass: 598.15
• IUPAC Name: 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
• SMILES: CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(N)=O)O[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C28H33Cl2FN2O5S/c1-27(2,3)39(36,37)15-22(16-8-9-16)33-24(17-10-11-20(30)21(31)13-17)25(18-6-5-7-19(29)12-18)38-28(4,26(33)35)14-23(32)34/h5-7,10-13,16,22,24-25H,8-9,14-15H2,1-4H3,(H2,32,34)/t22-,24?,25-,28-/m1/s1
• InChIKey: KENBSHJJBLHWDE-QLQQCGOOSA-N
• XLogP: 5.40
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(N)=O)O[C@H](c2cccc(Cl)c2)C1c1ccc(Cl)c(F)c1.

What is the InChIKey of 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?

The InChIKey is KENBSHJJBLHWDE-QLQQCGOOSA-N. The full InChI is InChI=1S/C28H33Cl2FN2O5S/c1-27(2,3)39(36,37)15-22(16-8-9-16)33-24(17-10-11-20(30)21(31)13-17)25(18-6-5-7-19(29)12-18)38-28(4,26(33)35)14-23(32)34/h5-7,10-13,16,22,24-25H,8-9,14-15H2,1-4H3,(H2,32,34)/t22-,24?,25-,28-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 599.55 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 130409522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).