N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide

C27H38FN5O6 — CID 135258051

About N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide

N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide (PubChem CID 135258051) has the molecular formula C27H38FN5O6 and a molecular weight of 547.63 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide
• PubChem CID: 135258051
• Molecular Formula: C27H38FN5O6
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.28
• IUPAC Name: N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide
• SMILES: C=C(C#N)C(=O)N(C)CCOC[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)[C@@H](C)O)C(=O)NCc1ccc(C)cc1F
• InChI: InChI=1S/C27H38FN5O6/c1-16-8-9-19(20(28)12-16)14-30-23(35)21(15-39-11-10-33(7)25(37)17(2)13-29)31-24(36)22(18(3)34)32-26(38)27(4,5)6/h8-9,12,18,21-22,34H,2,10-11,14-15H2,1,3-7H3,(H,30,35)(H,31,36)(H,32,38)/t18-,21+,22+/m1/s1
• InChIKey: RHVGXFMCPBIFSL-COPCDDAFSA-N
• XLogP: 0.70
• TPSA: 160.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide?

The IUPAC name of N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide (CID 135258051) is N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide is C=C(C#N)C(=O)N(C)CCOC[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)[C@@H](C)O)C(=O)NCc1ccc(C)cc1F.

What is the InChIKey of N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide?

The InChIKey is RHVGXFMCPBIFSL-COPCDDAFSA-N. The full InChI is InChI=1S/C27H38FN5O6/c1-16-8-9-19(20(28)12-16)14-30-23(35)21(15-39-11-10-33(7)25(37)17(2)13-29)31-24(36)22(18(3)34)32-26(38)27(4,5)6/h8-9,12,18,21-22,34H,2,10-11,14-15H2,1,3-7H3,(H,30,35)(H,31,36)(H,32,38)/t18-,21+,22+/m1/s1.

What are the key properties of N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide?

N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 547.63 g/mol, XLogP of 0.70, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[(2S)-3-[2-[2-cyanoprop-2-enoyl(methyl)amino]ethoxy]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 135258051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).