[(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate

C33H35ClF7N4O9S- — CID 138684108

About [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate

[(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate (PubChem CID 138684108) has the molecular formula C33H35ClF7N4O9S- and a molecular weight of 832.17 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate
• PubChem CID: 138684108
• Molecular Formula: C33H35ClF7N4O9S-
• Molecular Weight: 832.17 g/mol
• Exact Mass: 831.17
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate
• SMILES: COc1ccc(C([C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](CO)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)S(=O)[O-])cc1
• InChI: InChI=1S/C33H36ClF7N4O9S/c1-16(2)24(26(47)33(40,41)29(50)42-15-31(35,36)37)44-27(48)23-11-18(25(55(52)53)17-7-9-21(54-3)10-8-17)13-45(23)28(49)22(14-46)43-30(51)32(38,39)19-5-4-6-20(34)12-19/h4-10,12,16,18,22-25,46H,11,13-15H2,1-3H3,(H,42,50)(H,43,51)(H,44,48)(H,52,53)/p-1/t18-,22+,23+,24+,25?/m1/s1
• InChIKey: ASGYNEOYYQRBJP-ZMWAAHLXSA-M
• XLogP: 2.78
• TPSA: 194.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	832.17
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate (CID 138684108) is [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate is COc1ccc(C([C@@H]2C[C@@H](C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)N(C(=O)[C@H](CO)NC(=O)C(F)(F)c3cccc(Cl)c3)C2)S(=O)[O-])cc1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate?

The InChIKey is ASGYNEOYYQRBJP-ZMWAAHLXSA-M. The full InChI is InChI=1S/C33H36ClF7N4O9S/c1-16(2)24(26(47)33(40,41)29(50)42-15-31(35,36)37)44-27(48)23-11-18(25(55(52)53)17-7-9-21(54-3)10-8-17)13-45(23)28(49)22(14-46)43-30(51)32(38,39)19-5-4-6-20(34)12-19/h4-10,12,16,18,22-25,46H,11,13-15H2,1-3H3,(H,42,50)(H,43,51)(H,44,48)(H,52,53)/p-1/t18-,22+,23+,24+,25?/m1/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate?

[(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate has a molecular weight of 832.17 g/mol, XLogP of 2.78, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinate is sourced from PubChem (CID 138684108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).