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

C30H34N4O4S — CID 122528935

IUPAC(2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-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)N1Cc2ccccc2C1=O
InChIInChI=1S/C30H34N4O4S/c1-4-18(2)26(34-15-22-7-5-6-8-24(22)29(34)37)30(38)33-16-23(35)13-25(33)28(36)31-14-20-9-11-21(12-10-20)27-19(3)32-17-39-27/h5-12,17-18,23,25-26,35H,4,13-16H2,1-3H3,(H,31,36)/t18-,23+,25-,26-/m0/s1
InChIKeySEXYQPBYWZVVSL-JYCYPEEHSA-N
MW546.69 g/mol
LogP3.77
Rot. Bonds8

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

(2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122528935) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122528935
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-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)N1Cc2ccccc2C1=O
InChIInChI=1S/C30H34N4O4S/c1-4-18(2)26(34-15-22-7-5-6-8-24(22)29(34)37)30(38)33-16-23(35)13-25(33)28(36)31-14-20-9-11-21(12-10-20)27-19(3)32-17-39-27/h5-12,17-18,23,25-26,35H,4,13-16H2,1-3H3,(H,31,36)/t18-,23+,25-,26-/m0/s1
InChIKeySEXYQPBYWZVVSL-JYCYPEEHSA-N
XLogP3.77
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122528935) is (2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-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)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is SEXYQPBYWZVVSL-JYCYPEEHSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-4-18(2)26(34-15-22-7-5-6-8-24(22)29(34)37)30(38)33-16-23(35)13-25(33)28(36)31-14-20-9-11-21(12-10-20)27-19(3)32-17-39-27/h5-12,17-18,23,25-26,35H,4,13-16H2,1-3H3,(H,31,36)/t18-,23+,25-,26-/m0/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 546.69 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S,3S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122528935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).