(2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C46H51F3IN7O7S — CID 163580145

About (2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 163580145) has the molecular formula C46H51F3IN7O7S and a molecular weight of 1029.92 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 163580145
• Molecular Formula: C46H51F3IN7O7S
• Molecular Weight: 1029.92 g/mol
• Exact Mass: 1029.26
• IUPAC Name: (2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)c2ccc(-c3scnc3C)cc2)C(C)C)on1
• InChI: InChI=1S/C46H51F3IN7O7S/c1-25(2)40(38-19-26(3)55-64-38)46(62)57-23-31(58)21-37(57)45(61)54-36(28-9-11-29(12-10-28)43-27(4)52-24-65-43)22-39(59)51-17-7-5-6-8-18-63-56-44(60)32-14-15-33(47)41(49)42(32)53-35-16-13-30(50)20-34(35)48/h9-16,19-20,24-25,31,36-37,40,53,58H,5-8,17-18,21-23H2,1-4H3,(H,51,59)(H,54,61)(H,56,60)/t31-,36+,37+,40?/m1/s1
• InChIKey: GGVODHGTMFGKAR-GYULTVQSSA-N
• XLogP: 8.17
• TPSA: 188.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.92
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	5
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-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 163580145) is (2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is Cc1cc(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)NCCCCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)c2ccc(-c3scnc3C)cc2)C(C)C)on1.

What is the InChIKey of (2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is GGVODHGTMFGKAR-GYULTVQSSA-N. The full InChI is InChI=1S/C46H51F3IN7O7S/c1-25(2)40(38-19-26(3)55-64-38)46(62)57-23-31(58)21-37(57)45(61)54-36(28-9-11-29(12-10-28)43-27(4)52-24-65-43)22-39(59)51-17-7-5-6-8-18-63-56-44(60)32-14-15-33(47)41(49)42(32)53-35-16-13-30(50)20-34(35)48/h9-16,19-20,24-25,31,36-37,40,53,58H,5-8,17-18,21-23H2,1-4H3,(H,51,59)(H,54,61)(H,56,60)/t31-,36+,37+,40?/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1029.92 g/mol, XLogP of 8.17, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-[6-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxyhexylamino]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163580145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).