(2S,4R)-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C53H66F4IN7O7S — CID 163434922

About (2S,4R)-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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 163434922) has the molecular formula C53H66F4IN7O7S and a molecular weight of 1148.12 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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: 163434922
• Molecular Formula: C53H66F4IN7O7S
• Molecular Weight: 1148.12 g/mol
• Exact Mass: 1147.37
• IUPAC Name: (2S,4R)-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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)NCCCCCCCCCCCCONC(=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/C53H66F4IN7O7S/c1-32-46(73-31-60-32)34-17-15-33(16-18-34)41(62-49(69)42-28-36(66)30-65(42)50(70)47(52(2,3)4)63-51(71)53(57)23-24-53)29-43(67)59-25-13-11-9-7-5-6-8-10-12-14-26-72-64-48(68)37-20-21-38(54)44(56)45(37)61-40-22-19-35(58)27-39(40)55/h15-22,27,31,36,41-42,47,61,66H,5-14,23-26,28-30H2,1-4H3,(H,59,67)(H,62,69)(H,63,71)(H,64,68)/t36-,41+,42+,47?/m1/s1
• InChIKey: ATQNJSUNNUEPLW-XQBYYHKDSA-N
• XLogP: 9.81
• TPSA: 191.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.12
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 (2S,4R)-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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 163434922) is (2S,4R)-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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)NCCCCCCCCCCCCONC(=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-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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 ATQNJSUNNUEPLW-XQBYYHKDSA-N. The full InChI is InChI=1S/C53H66F4IN7O7S/c1-32-46(73-31-60-32)34-17-15-33(16-18-34)41(62-49(69)42-28-36(66)30-65(42)50(70)47(52(2,3)4)63-51(71)53(57)23-24-53)29-43(67)59-25-13-11-9-7-5-6-8-10-12-14-26-72-64-48(68)37-20-21-38(54)44(56)45(37)61-40-22-19-35(58)27-39(40)55/h15-22,27,31,36,41-42,47,61,66H,5-14,23-26,28-30H2,1-4H3,(H,59,67)(H,62,69)(H,63,71)(H,64,68)/t36-,41+,42+,47?/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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 1148.12 g/mol, XLogP of 9.81, 26 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-[12-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxydodecylamino]-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 163434922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).