(2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C30H33FN4O4S — CID 122529196

IUPAC(2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C30H33FN4O4S/c1-4-17(2)26(35-14-21-9-10-22(31)11-24(21)29(35)38)30(39)34-15-23(36)12-25(34)28(37)32-13-19-5-7-20(8-6-19)27-18(3)33-16-40-27/h5-11,16-17,23,25-26,36H,4,12-15H2,1-3H3,(H,32,37)/t17-,23+,25-,26-/m0/s1
InChIKeyBADMTEFLTGIPRJ-NMCMYWIVSA-N
MW564.68 g/mol
LogP3.91
Rot. Bonds8

About (2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122529196) has the molecular formula C30H33FN4O4S and a molecular weight of 564.68 g/mol. Its IUPAC name is (2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122529196
Molecular FormulaC30H33FN4O4S
Molecular Weight564.68 g/mol
Exact Mass564.22
IUPAC Name(2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=O
InChIInChI=1S/C30H33FN4O4S/c1-4-17(2)26(35-14-21-9-10-22(31)11-24(21)29(35)38)30(39)34-15-23(36)12-25(34)28(37)32-13-19-5-7-20(8-6-19)27-18(3)33-16-40-27/h5-11,16-17,23,25-26,36H,4,12-15H2,1-3H3,(H,32,37)/t17-,23+,25-,26-/m0/s1
InChIKeyBADMTEFLTGIPRJ-NMCMYWIVSA-N
XLogP3.91
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122529196) is (2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)N1Cc2ccc(F)cc2C1=O.
What is the InChIKey of (2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BADMTEFLTGIPRJ-NMCMYWIVSA-N. The full InChI is InChI=1S/C30H33FN4O4S/c1-4-17(2)26(35-14-21-9-10-22(31)11-24(21)29(35)38)30(39)34-15-23(36)12-25(34)28(37)32-13-19-5-7-20(8-6-19)27-18(3)33-16-40-27/h5-11,16-17,23,25-26,36H,4,12-15H2,1-3H3,(H,32,37)/t17-,23+,25-,26-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 564.68 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S,3S)-2-(5-fluoro-3-oxo-1H-isoindol-2-yl)-3-methylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122529196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).