(2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C54H69F4IN8O7S — CID 162504365

About (2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 162504365) has the molecular formula C54H69F4IN8O7S and a molecular weight of 1177.16 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 162504365
• Molecular Formula: C54H69F4IN8O7S
• Molecular Weight: 1177.16 g/mol
• Exact Mass: 1176.40
• IUPAC Name: (2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCCCCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H69F4IN8O7S/c1-33-47(75-32-62-33)35-16-14-34(15-17-35)42(64-50(71)43-29-37(68)31-67(43)51(72)48(53(2,3)4)65-52(73)54(58)22-23-54)30-44(69)61-26-12-10-8-6-5-7-9-11-24-60-25-13-27-74-66-49(70)38-19-20-39(55)45(57)46(38)63-41-21-18-36(59)28-40(41)56/h14-21,28,32,37,42-43,48,60,63,68H,5-13,22-27,29-31H2,1-4H3,(H,61,69)(H,64,71)(H,65,73)(H,66,70)/t37-,42+,43+,48-/m1/s1
• InChIKey: DGAFBUWCBYCBAA-JMDTVLRQSA-N
• XLogP: 9.00
• TPSA: 203.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1177.16
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 162504365) is (2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](CC(=O)NCCCCCCCCCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is DGAFBUWCBYCBAA-JMDTVLRQSA-N. The full InChI is InChI=1S/C54H69F4IN8O7S/c1-33-47(75-32-62-33)35-16-14-34(15-17-35)42(64-50(71)43-29-37(68)31-67(43)51(72)48(53(2,3)4)65-52(73)54(58)22-23-54)30-44(69)61-26-12-10-8-6-5-7-9-11-24-60-25-13-27-74-66-49(70)38-19-20-39(55)45(57)46(38)63-41-21-18-36(59)28-40(41)56/h14-21,28,32,37,42-43,48,60,63,68H,5-13,22-27,29-31H2,1-4H3,(H,61,69)(H,64,71)(H,65,73)(H,66,70)/t37-,42+,43+,48-/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1177.16 g/mol, XLogP of 9.00, 28 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-[10-[3-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxypropylamino]decylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 162504365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).