N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

C32H35FN6O5S — CID 144981558

About N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 144981558) has the molecular formula C32H35FN6O5S and a molecular weight of 634.73 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
• PubChem CID: 144981558
• Molecular Formula: C32H35FN6O5S
• Molecular Weight: 634.73 g/mol
• Exact Mass: 634.24
• IUPAC Name: N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
• SMILES: C/C=C(\C#N)C(=O)N(C)c1cccc(C[C@H](NC(=O)[C@@H](NC(=O)c2cnc(C)s2)C(C)O)C(=O)NCc2ccc(C)cc2F)c1
• InChI: InChI=1S/C32H35FN6O5S/c1-6-22(15-34)32(44)39(5)24-9-7-8-21(13-24)14-26(29(41)36-16-23-11-10-18(2)12-25(23)33)37-31(43)28(19(3)40)38-30(42)27-17-35-20(4)45-27/h6-13,17,19,26,28,40H,14,16H2,1-5H3,(H,36,41)(H,37,43)(H,38,42)/b22-6+/t19?,26-,28-/m0/s1
• InChIKey: ACWIEHYEQUIADP-FNNJQKCISA-N
• XLogP: 2.85
• TPSA: 164.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.73
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 144981558) is N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is C/C=C(\C#N)C(=O)N(C)c1cccc(C[C@H](NC(=O)[C@@H](NC(=O)c2cnc(C)s2)C(C)O)C(=O)NCc2ccc(C)cc2F)c1.

What is the InChIKey of N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

The InChIKey is ACWIEHYEQUIADP-FNNJQKCISA-N. The full InChI is InChI=1S/C32H35FN6O5S/c1-6-22(15-34)32(44)39(5)24-9-7-8-21(13-24)14-26(29(41)36-16-23-11-10-18(2)12-25(23)33)37-31(43)28(19(3)40)38-30(42)27-17-35-20(4)45-27/h6-13,17,19,26,28,40H,14,16H2,1-5H3,(H,36,41)(H,37,43)(H,38,42)/b22-6+/t19?,26-,28-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?

N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 634.73 g/mol, XLogP of 2.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-3-[3-[[(E)-2-cyanobut-2-enoyl]-methylamino]phenyl]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 144981558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).