N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide

C30H39FN4O4S — CID 126671824

IUPACN-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(CF)NC(=O)C2CC(O)CN2C(=O)C(c2cc([C@@H](C)C(C)C)no2)C(C)C)cc1
InChIInChI=1S/C30H39FN4O4S/c1-16(2)18(5)23-12-26(39-34-23)27(17(3)4)30(38)35-14-22(36)11-25(35)29(37)33-24(13-31)20-7-9-21(10-8-20)28-19(6)32-15-40-28/h7-10,12,15-18,22,24-25,27,36H,11,13-14H2,1-6H3,(H,33,37)/t18-,22?,24?,25?,27?/m0/s1
InChIKeyYAUWWTQVTNKINM-WNSBCDJASA-N
MW570.73 g/mol
LogP5.39
Rot. Bonds10

About N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide

N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 126671824) has the molecular formula C30H39FN4O4S and a molecular weight of 570.73 g/mol. Its IUPAC name is N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide
PubChem CID126671824
Molecular FormulaC30H39FN4O4S
Molecular Weight570.73 g/mol
Exact Mass570.27
IUPAC NameN-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(C(CF)NC(=O)C2CC(O)CN2C(=O)C(c2cc([C@@H](C)C(C)C)no2)C(C)C)cc1
InChIInChI=1S/C30H39FN4O4S/c1-16(2)18(5)23-12-26(39-34-23)27(17(3)4)30(38)35-14-22(36)11-25(35)29(37)33-24(13-31)20-7-9-21(10-8-20)28-19(6)32-15-40-28/h7-10,12,15-18,22,24-25,27,36H,11,13-14H2,1-6H3,(H,33,37)/t18-,22?,24?,25?,27?/m0/s1
InChIKeyYAUWWTQVTNKINM-WNSBCDJASA-N
XLogP5.39
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide (CID 126671824) is N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(C(CF)NC(=O)C2CC(O)CN2C(=O)C(c2cc([C@@H](C)C(C)C)no2)C(C)C)cc1.
What is the InChIKey of N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is YAUWWTQVTNKINM-WNSBCDJASA-N. The full InChI is InChI=1S/C30H39FN4O4S/c1-16(2)18(5)23-12-26(39-34-23)27(17(3)4)30(38)35-14-22(36)11-25(35)29(37)33-24(13-31)20-7-9-21(10-8-20)28-19(6)32-15-40-28/h7-10,12,15-18,22,24-25,27,36H,11,13-14H2,1-6H3,(H,33,37)/t18-,22?,24?,25?,27?/m0/s1.
What are the key properties of N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide?
N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 570.73 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-hydroxy-1-[3-methyl-2-[3-[(2S)-3-methylbutan-2-yl]-1,2-oxazol-5-yl]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126671824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).