tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate

C33H37Cl2FN2O6S2 — CID 90341715

About tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate

tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate (PubChem CID 90341715) has the molecular formula C33H37Cl2FN2O6S2 and a molecular weight of 711.71 g/mol. Its IUPAC name is tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate
• PubChem CID: 90341715
• Molecular Formula: C33H37Cl2FN2O6S2
• Molecular Weight: 711.71 g/mol
• Exact Mass: 710.15
• IUPAC Name: tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate
• SMILES: CC[C@@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@H](CC(=O)OC(C)(C)C)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)s1
• InChI: InChI=1S/C33H37Cl2FN2O6S2/c1-5-22(19-37(46(41,42)23-13-14-23)25-12-7-6-11-24(25)36)38-30(27-15-16-28(35)45-27)31(20-9-8-10-21(34)17-20)43-26(32(38)40)18-29(39)44-33(2,3)4/h6-12,15-17,22-23,26,30-31H,5,13-14,18-19H2,1-4H3/t22-,26-,30+,31+/m0/s1
• InChIKey: OMEGFALBYURBAI-IIHFTKOTSA-N
• XLogP: 7.71
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.71
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate (CID 90341715) is tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate is CC[C@@H](CN(c1ccccc1F)S(=O)(=O)C1CC1)N1C(=O)[C@H](CC(=O)OC(C)(C)C)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)s1.

What is the InChIKey of tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate?

The InChIKey is OMEGFALBYURBAI-IIHFTKOTSA-N. The full InChI is InChI=1S/C33H37Cl2FN2O6S2/c1-5-22(19-37(46(41,42)23-13-14-23)25-12-7-6-11-24(25)36)38-30(27-15-16-28(35)45-27)31(20-9-8-10-21(34)17-20)43-26(32(38)40)18-29(39)44-33(2,3)4/h6-12,15-17,22-23,26,30-31H,5,13-14,18-19H2,1-4H3/t22-,26-,30+,31+/m0/s1.

What are the key properties of tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate?

tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate has a molecular weight of 711.71 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S,5S,6R)-6-(3-chlorophenyl)-5-(5-chlorothiophen-2-yl)-4-[(2S)-1-(N-cyclopropylsulfonyl-2-fluoroanilino)butan-2-yl]-3-oxomorpholin-2-yl]acetate is sourced from PubChem (CID 90341715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).