2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

C31H33N5O3S — CID 165371358

About 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 165371358) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• PubChem CID: 165371358
• Molecular Formula: C31H33N5O3S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one
• SMILES: [C-]#[N+]/C=C(/NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O
• InChI: InChI=1S/C31H33N5O3S/c1-19(2)28(36-16-23-7-5-6-8-25(23)30(36)38)31(39)35-17-24(37)13-27(35)26(15-32-4)33-14-21-9-11-22(12-10-21)29-20(3)34-18-40-29/h5-12,15,18-19,24,27-28,33,37H,13-14,16-17H2,1-3H3/b26-15+/t24-,27+,28+/m1/s1
• InChIKey: HFTJMOWVMYAZHU-CGIJPBBLSA-N
• XLogP: 4.61
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The IUPAC name of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 165371358) is 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The canonical SMILES for 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is [C-]#[N+]/C=C(/NCc1ccc(-c2scnc2C)cc1)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O.

What is the InChIKey of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

The InChIKey is HFTJMOWVMYAZHU-CGIJPBBLSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-19(2)28(36-16-23-7-5-6-8-25(23)30(36)38)31(39)35-17-24(37)13-27(35)26(15-32-4)33-14-21-9-11-22(12-10-21)29-20(3)34-18-40-29/h5-12,15,18-19,24,27-28,33,37H,13-14,16-17H2,1-3H3/b26-15+/t24-,27+,28+/m1/s1.

What are the key properties of 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one?

2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 555.70 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(2S,4R)-4-hydroxy-2-[(E)-2-isocyano-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 165371358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).