2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide

C30H43N5O5 — CID 118608025

About 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide

2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide (PubChem CID 118608025) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide
• PubChem CID: 118608025
• Molecular Formula: C30H43N5O5
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.33
• IUPAC Name: 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide
• SMILES: Cc1ccc(CNC(=O)[C@H](CCCCN(C)C(=O)C(C#N)=CC(C)C)NC(=O)[C@H]([C@@H](C)O)N2C=CC(C)O2)cc1
• InChI: InChI=1S/C30H43N5O5/c1-20(2)17-25(18-31)30(39)34(6)15-8-7-9-26(28(37)32-19-24-12-10-21(3)11-13-24)33-29(38)27(23(5)36)35-16-14-22(4)40-35/h10-14,16-17,20,22-23,26-27,36H,7-9,15,19H2,1-6H3,(H,32,37)(H,33,38)/t22?,23-,26+,27+/m1/s1
• InChIKey: LNTJAHVNSYHOBU-QKGWXWKMSA-N
• XLogP: 2.73
• TPSA: 135.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
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 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide?

The IUPAC name of 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide (CID 118608025) is 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide.

What is the SMILES notation for 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide?

The canonical SMILES for 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide is Cc1ccc(CNC(=O)[C@H](CCCCN(C)C(=O)C(C#N)=CC(C)C)NC(=O)[C@H]([C@@H](C)O)N2C=CC(C)O2)cc1.

What is the InChIKey of 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide?

The InChIKey is LNTJAHVNSYHOBU-QKGWXWKMSA-N. The full InChI is InChI=1S/C30H43N5O5/c1-20(2)17-25(18-31)30(39)34(6)15-8-7-9-26(28(37)32-19-24-12-10-21(3)11-13-24)33-29(38)27(23(5)36)35-16-14-22(4)40-35/h10-14,16-17,20,22-23,26-27,36H,7-9,15,19H2,1-6H3,(H,32,37)(H,33,38)/t22?,23-,26+,27+/m1/s1.

What are the key properties of 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide?

2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide has a molecular weight of 553.70 g/mol, XLogP of 2.73, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[(5S)-5-[[(2S,3R)-3-hydroxy-2-(5-methyl-5H-1,2-oxazol-2-yl)butanoyl]amino]-6-[(4-methylphenyl)methylamino]-6-oxohexyl]-N,4-dimethylpent-2-enamide is sourced from PubChem (CID 118608025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).