(2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C52H64F4IN7O7S — CID 163542512

About (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 163542512) has the molecular formula C52H64F4IN7O7S and a molecular weight of 1134.09 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 163542512
• Molecular Formula: C52H64F4IN7O7S
• Molecular Weight: 1134.09 g/mol
• Exact Mass: 1133.36
• IUPAC Name: (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCCNCCCOCC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C52H64F4IN7O7S/c1-31-46(72-30-60-31)33-13-11-32(12-14-33)40(62-48(68)41-26-35(65)28-64(41)49(69)47(51(2,3)4)63-50(70)52(56)19-20-52)27-43(67)59-23-9-7-5-6-8-21-58-22-10-24-71-29-42(66)36-16-17-37(53)44(55)45(36)61-39-18-15-34(57)25-38(39)54/h11-18,25,30,35,40-41,47,58,61,65H,5-10,19-24,26-29H2,1-4H3,(H,59,67)(H,62,68)(H,63,70)/t35-,40+,41+,47?/m1/s1
• InChIKey: FCHJQAHPWVAEPV-MUMNVFRGSA-N
• XLogP: 8.37
• TPSA: 191.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1134.09
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 163542512) is (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCCNCCCOCC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is FCHJQAHPWVAEPV-MUMNVFRGSA-N. The full InChI is InChI=1S/C52H64F4IN7O7S/c1-31-46(72-30-60-31)33-13-11-32(12-14-33)40(62-48(68)41-26-35(65)28-64(41)49(69)47(51(2,3)4)63-50(70)52(56)19-20-52)27-43(67)59-23-9-7-5-6-8-21-58-22-10-24-71-29-42(66)36-16-17-37(53)44(55)45(36)61-39-18-15-34(57)25-38(39)54/h11-18,25,30,35,40-41,47,58,61,65H,5-10,19-24,26-29H2,1-4H3,(H,59,67)(H,62,68)(H,63,70)/t35-,40+,41+,47?/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1134.09 g/mol, XLogP of 8.37, 26 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-[7-[3-[2-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-2-oxoethoxy]propylamino]heptylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 163542512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).