(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

C31H35ClF5N3O8S — CID 134283891

About (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134283891) has the molecular formula C31H35ClF5N3O8S and a molecular weight of 740.14 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 134283891
• Molecular Formula: C31H35ClF5N3O8S
• Molecular Weight: 740.14 g/mol
• Exact Mass: 739.18
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
• SMILES: COC[C@H](NC(=O)C(F)(F)c1cccc(Cl)c1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(OC)cc2)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
• InChI: InChI=1S/C31H35ClF5N3O8S/c1-17(2)25(26(41)31(35,36)37)39-27(42)24-13-22(49(45,46)16-18-8-10-21(48-4)11-9-18)14-40(24)28(43)23(15-47-3)38-29(44)30(33,34)19-6-5-7-20(32)12-19/h5-12,17,22-25H,13-16H2,1-4H3,(H,38,44)(H,39,42)/t22-,23+,24+,25+/m1/s1
• InChIKey: XEYOXQDGJYVELR-ROHNOIKCSA-N
• XLogP: 3.43
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.14
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 134283891) is (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is COC[C@H](NC(=O)C(F)(F)c1cccc(Cl)c1)C(=O)N1C[C@H](S(=O)(=O)Cc2ccc(OC)cc2)C[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is XEYOXQDGJYVELR-ROHNOIKCSA-N. The full InChI is InChI=1S/C31H35ClF5N3O8S/c1-17(2)25(26(41)31(35,36)37)39-27(42)24-13-22(49(45,46)16-18-8-10-21(48-4)11-9-18)14-40(24)28(43)23(15-47-3)38-29(44)30(33,34)19-6-5-7-20(32)12-19/h5-12,17,22-25H,13-16H2,1-4H3,(H,38,44)(H,39,42)/t22-,23+,24+,25+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 740.14 g/mol, XLogP of 3.43, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-methoxypropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134283891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).