[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

C31H33Cl2FN2O7S2 — CID 130442708

About [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

[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 (PubChem CID 130442708) has the molecular formula C31H33Cl2FN2O7S2 and a molecular weight of 699.65 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 130442708
• Molecular Formula: C31H33Cl2FN2O7S2
• Molecular Weight: 699.65 g/mol
• Exact Mass: 698.11
• IUPAC Name: [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
• SMILES: CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(OC(=O)O)s2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C31H33Cl2FN2O7S2/c1-30(2,3)45(40,41)16-23(17-8-9-17)36-26(18-10-11-21(33)22(34)13-18)27(19-6-5-7-20(32)12-19)43-31(4,28(36)37)14-24-35-15-25(44-24)42-29(38)39/h5-7,10-13,15,17,23,26-27H,8-9,14,16H2,1-4H3,(H,38,39)/t23-,26-,27-,31-/m1/s1
• InChIKey: RYLIVNDDAZMIJV-HYHFPRINSA-N
• XLogP: 7.28
• TPSA: 123.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.65
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(OC(=O)O)s2)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1.

What is the InChIKey of [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?

The InChIKey is RYLIVNDDAZMIJV-HYHFPRINSA-N. The full InChI is InChI=1S/C31H33Cl2FN2O7S2/c1-30(2,3)45(40,41)16-23(17-8-9-17)36-26(18-10-11-21(33)22(34)13-18)27(19-6-5-7-20(32)12-19)43-31(4,28(36)37)14-24-35-15-25(44-24)42-29(38)39/h5-7,10-13,15,17,23,26-27H,8-9,14,16H2,1-4H3,(H,38,39)/t23-,26-,27-,31-/m1/s1.

What are the key properties of [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?

[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 has a molecular weight of 699.65 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 130442708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).