[(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid

C33H38ClF5N4O9S — CID 138684120

About [(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid

[(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid (PubChem CID 138684120) has the molecular formula C33H38ClF5N4O9S and a molecular weight of 797.20 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid
• PubChem CID: 138684120
• Molecular Formula: C33H38ClF5N4O9S
• Molecular Weight: 797.20 g/mol
• Exact Mass: 796.20
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid
• SMILES: COC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N1C[C@H](C(c2ccc(OC)cc2)S(=O)O)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C
• InChI: InChI=1S/C33H38ClF5N4O9S/c1-17(2)25(27(44)33(38,39)31(48)40-16-32(35,36)37)42-29(46)24-13-20(26(53(49)50)18-8-10-22(52-4)11-9-18)14-43(24)30(47)23(15-51-3)41-28(45)19-6-5-7-21(34)12-19/h5-12,17,20,23-26H,13-16H2,1-4H3,(H,40,48)(H,41,45)(H,42,46)(H,49,50)/t20-,23+,24+,25+,26?/m1/s1
• InChIKey: JCAMHYCBAWGMTJ-UVBBAMKFSA-N
• XLogP: 3.30
• TPSA: 180.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.20
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid (CID 138684120) is [(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid is COC[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N1C[C@H](C(c2ccc(OC)cc2)S(=O)O)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid?

The InChIKey is JCAMHYCBAWGMTJ-UVBBAMKFSA-N. The full InChI is InChI=1S/C33H38ClF5N4O9S/c1-17(2)25(27(44)33(38,39)31(48)40-16-32(35,36)37)42-29(46)24-13-20(26(53(49)50)18-8-10-22(52-4)11-9-18)14-43(24)30(47)23(15-51-3)41-28(45)19-6-5-7-21(34)12-19/h5-12,17,20,23-26H,13-16H2,1-4H3,(H,40,48)(H,41,45)(H,42,46)(H,49,50)/t20-,23+,24+,25+,26?/m1/s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid?

[(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid has a molecular weight of 797.20 g/mol, XLogP of 3.30, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]-3-methoxypropanoyl]-5-[[(3S)-5,5-difluoro-2-methyl-4,6-dioxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl]-(4-methoxyphenyl)methanesulfinic acid is sourced from PubChem (CID 138684120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).