(2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C52H69F3IN7O6S — CID 162504319

IUPAC(2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
InChIInChI=1S/C52H69F3IN7O6S/c1-33(35-18-20-36(21-19-35)47-34(2)58-32-70-47)59-50(67)43-30-38(64)31-63(43)51(68)48(52(3,4)5)61-44(65)17-13-11-9-7-6-8-10-12-14-26-57-27-15-16-28-69-62-49(66)39-23-24-40(53)45(55)46(39)60-42-25-22-37(56)29-41(42)54/h18-25,29,32-33,38,43,48,57,60,64H,6-17,26-28,30-31H2,1-5H3,(H,59,67)(H,61,65)(H,62,66)/t33-,38-,43+,48+/m0/s1
InChIKeyDYLGPTDXXUWFMK-FDFBEGHPSA-N
MW1104.13 g/mol
LogP10.19
Rot. Bonds27

About (2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 162504319) has the molecular formula C52H69F3IN7O6S and a molecular weight of 1104.13 g/mol. Its IUPAC name is (2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID162504319
Molecular FormulaC52H69F3IN7O6S
Molecular Weight1104.13 g/mol
Exact Mass1103.40
IUPAC Name(2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
InChIInChI=1S/C52H69F3IN7O6S/c1-33(35-18-20-36(21-19-35)47-34(2)58-32-70-47)59-50(67)43-30-38(64)31-63(43)51(68)48(52(3,4)5)61-44(65)17-13-11-9-7-6-8-10-12-14-26-57-27-15-16-28-69-62-49(66)39-23-24-40(53)45(55)46(39)60-42-25-22-37(56)29-41(42)54/h18-25,29,32-33,38,43,48,57,60,64H,6-17,26-28,30-31H2,1-5H3,(H,59,67)(H,61,65)(H,62,66)/t33-,38-,43+,48+/m0/s1
InChIKeyDYLGPTDXXUWFMK-FDFBEGHPSA-N
XLogP10.19
TPSA174.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.13
LogP ≤ 510.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 162504319) is (2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCCNCCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1.
What is the InChIKey of (2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is DYLGPTDXXUWFMK-FDFBEGHPSA-N. The full InChI is InChI=1S/C52H69F3IN7O6S/c1-33(35-18-20-36(21-19-35)47-34(2)58-32-70-47)59-50(67)43-30-38(64)31-63(43)51(68)48(52(3,4)5)61-44(65)17-13-11-9-7-6-8-10-12-14-26-57-27-15-16-28-69-62-49(66)39-23-24-40(53)45(55)46(39)60-42-25-22-37(56)29-41(42)54/h18-25,29,32-33,38,43,48,57,60,64H,6-17,26-28,30-31H2,1-5H3,(H,59,67)(H,61,65)(H,62,66)/t33-,38-,43+,48+/m0/s1.
What are the key properties of (2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1104.13 g/mol, XLogP of 10.19, 27 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2S)-2-[12-[4-[[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]amino]oxybutylamino]dodecanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162504319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).