N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C32H36N6O6 — CID 135236558

About N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 135236558) has the molecular formula C32H36N6O6 and a molecular weight of 600.68 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 135236558
• Molecular Formula: C32H36N6O6
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.27
• IUPAC Name: N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)C(Cc2cccc(C=C(C#N)C(=O)N(C)C)c2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1
• InChI: InChI=1S/C32H36N6O6/c1-19-9-11-22(12-10-19)18-34-29(40)26(16-24-8-6-7-23(14-24)15-25(17-33)32(43)38(4)5)35-31(42)28(21(3)39)36-30(41)27-13-20(2)44-37-27/h6-15,21,26,28,39H,16,18H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)/t21-,26?,28+/m1/s1
• InChIKey: XAKQXGCNAMDXFM-PURKZLIMSA-N
• XLogP: 1.81
• TPSA: 177.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	1.81
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,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 135236558) is N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(CNC(=O)C(Cc2cccc(C=C(C#N)C(=O)N(C)C)c2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)cc1.

What is the InChIKey of N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is XAKQXGCNAMDXFM-PURKZLIMSA-N. The full InChI is InChI=1S/C32H36N6O6/c1-19-9-11-22(12-10-19)18-34-29(40)26(16-24-8-6-7-23(14-24)15-25(17-33)32(43)38(4)5)35-31(42)28(21(3)39)36-30(41)27-13-20(2)44-37-27/h6-15,21,26,28,39H,16,18H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)/t21-,26?,28+/m1/s1.

What are the key properties of N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 600.68 g/mol, XLogP of 1.81, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[3-[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135236558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).