(2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C47H55F4IN8O8S — CID 162504229

About (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 162504229) has the molecular formula C47H55F4IN8O8S and a molecular weight of 1094.97 g/mol. Its IUPAC name is (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 162504229
• Molecular Formula: C47H55F4IN8O8S
• Molecular Weight: 1094.97 g/mol
• Exact Mass: 1094.28
• IUPAC Name: (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCC(=O)NCCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)c1
• InChI: InChI=1S/C47H55F4IN8O8S/c1-26-40(69-25-56-26)27-7-8-28(22-55-43(64)35-21-30(61)23-60(35)44(65)41(46(2,3)4)58-45(66)47(51)13-14-47)36(19-27)67-24-37(62)54-17-5-15-53-16-6-18-68-59-42(63)31-10-11-32(48)38(50)39(31)57-34-12-9-29(52)20-33(34)49/h7-12,19-20,25,30,35,41,53,57,61H,5-6,13-18,21-24H2,1-4H3,(H,54,62)(H,55,64)(H,58,66)(H,59,63)/t30-,35-,41-/m1/s1
• InChIKey: NPMJXQZURGADOG-AVSCZORGSA-N
• XLogP: 5.72
• TPSA: 212.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1094.97
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 162504229) is (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCC(=O)NCCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)c1.

What is the InChIKey of (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is NPMJXQZURGADOG-AVSCZORGSA-N. The full InChI is InChI=1S/C47H55F4IN8O8S/c1-26-40(69-25-56-26)27-7-8-28(22-55-43(64)35-21-30(61)23-60(35)44(65)41(46(2,3)4)58-45(66)47(51)13-14-47)36(19-27)67-24-37(62)54-17-5-15-53-16-6-18-68-59-42(63)31-10-11-32(48)38(50)39(31)57-34-12-9-29(52)20-33(34)49/h7-12,19-20,25,30,35,41,53,57,61H,5-6,13-18,21-24H2,1-4H3,(H,54,62)(H,55,64)(H,58,66)(H,59,63)/t30-,35-,41-/m1/s1.

What are the key properties of (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1094.97 g/mol, XLogP of 5.72, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[[2-[2-[3-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]propylamino]-2-oxoethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 162504229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).