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

C34H40N6O6 — CID 118608106

About N-[(2S,3R)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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 118608106) has the molecular formula C34H40N6O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is N-[(2S,3R)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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: 118608106
• Molecular Formula: C34H40N6O6
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.30
• IUPAC Name: N-[(2S,3R)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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@H](Cc2cccc(N(C)C(=O)C(C#N)=CC(C)C)c2)N[C@](C=O)(NC(=O)c2cc(C)on2)[C@@H](C)O)cc1
• InChI: InChI=1S/C34H40N6O6/c1-21(2)14-27(18-35)33(45)40(6)28-9-7-8-26(16-28)17-29(31(43)36-19-25-12-10-22(3)11-13-25)37-34(20-41,24(5)42)38-32(44)30-15-23(4)46-39-30/h7-16,20-21,24,29,37,42H,17,19H2,1-6H3,(H,36,43)(H,38,44)/t24-,29+,34-/m1/s1
• InChIKey: TZBHVOXYDZMSTQ-LAXRHKPJSA-N
• XLogP: 2.88
• TPSA: 177.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]phenyl]-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 118608106) is N-[(2S,3R)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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@H](Cc2cccc(N(C)C(=O)C(C#N)=CC(C)C)c2)N[C@](C=O)(NC(=O)c2cc(C)on2)[C@@H](C)O)cc1.

What is the InChIKey of N-[(2S,3R)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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 TZBHVOXYDZMSTQ-LAXRHKPJSA-N. The full InChI is InChI=1S/C34H40N6O6/c1-21(2)14-27(18-35)33(45)40(6)28-9-7-8-26(16-28)17-29(31(43)36-19-25-12-10-22(3)11-13-25)37-34(20-41,24(5)42)38-32(44)30-15-23(4)46-39-30/h7-16,20-21,24,29,37,42H,17,19H2,1-6H3,(H,36,43)(H,38,44)/t24-,29+,34-/m1/s1.

What are the key properties of N-[(2S,3R)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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 628.73 g/mol, XLogP of 2.88, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-2-[[(2S)-3-[3-[(2-cyano-4-methylpent-2-enoyl)-methylamino]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 118608106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).