(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide

C36H37F4N3O8S2 — CID 134338303

About (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide

(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide (PubChem CID 134338303) has the molecular formula C36H37F4N3O8S2 and a molecular weight of 779.83 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide
• PubChem CID: 134338303
• Molecular Formula: C36H37F4N3O8S2
• Molecular Weight: 779.83 g/mol
• Exact Mass: 779.20
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide
• SMILES: COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)CS(=O)(=O)CS(=O)(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C36H37F4N3O8S2/c1-42(30-5-9-32(50-3)10-6-30)35(44)25(13-23-14-26(37)19-27(38)15-23)21-52(46,47)22-53(48,49)41-34(18-24-16-28(39)20-29(40)17-24)36(45)43(2)31-7-11-33(51-4)12-8-31/h5-12,14-17,19-20,25,34,41H,13,18,21-22H2,1-4H3/t25-,34+/m1/s1
• InChIKey: RJEMBJXDMVOHNB-GZGVDWRWSA-N
• XLogP: 4.65
• TPSA: 139.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	779.83
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide (CID 134338303) is (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)CS(=O)(=O)CS(=O)(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N(C)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide?

The InChIKey is RJEMBJXDMVOHNB-GZGVDWRWSA-N. The full InChI is InChI=1S/C36H37F4N3O8S2/c1-42(30-5-9-32(50-3)10-6-30)35(44)25(13-23-14-26(37)19-27(38)15-23)21-52(46,47)22-53(48,49)41-34(18-24-16-28(39)20-29(40)17-24)36(45)43(2)31-7-11-33(51-4)12-8-31/h5-12,14-17,19-20,25,34,41H,13,18,21-22H2,1-4H3/t25-,34+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide?

(2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide has a molecular weight of 779.83 g/mol, XLogP of 4.65, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]sulfamoylmethylsulfonylmethyl]-N-(4-methoxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 134338303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).