N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

C31H41FN6O6 — CID 118608036

About N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 118608036) has the molecular formula C31H41FN6O6 and a molecular weight of 612.70 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 118608036
• Molecular Formula: C31H41FN6O6
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.31
• IUPAC Name: N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)[C@H](CCCCN(C)C(=O)C(C#N)=CC(C)C)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)c(F)c1
• InChI: InChI=1S/C31H41FN6O6/c1-18(2)13-23(16-33)31(43)38(6)12-8-7-9-25(28(40)34-17-22-11-10-19(3)14-24(22)32)35-30(42)27(21(5)39)36-29(41)26-15-20(4)44-37-26/h10-11,13-15,18,21,25,27,39H,7-9,12,17H2,1-6H3,(H,34,40)(H,35,42)(H,36,41)/t21-,25+,27+/m1/s1
• InChIKey: UHUTVQRVVZZFEH-UDZXTKBFSA-N
• XLogP: 2.45
• TPSA: 177.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 118608036) is N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-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-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1ccc(CNC(=O)[C@H](CCCCN(C)C(=O)C(C#N)=CC(C)C)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)c(F)c1.

What is the InChIKey of N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is UHUTVQRVVZZFEH-UDZXTKBFSA-N. The full InChI is InChI=1S/C31H41FN6O6/c1-18(2)13-23(16-33)31(43)38(6)12-8-7-9-25(28(40)34-17-22-11-10-19(3)14-24(22)32)35-30(42)27(21(5)39)36-29(41)26-15-20(4)44-37-26/h10-11,13-15,18,21,25,27,39H,7-9,12,17H2,1-6H3,(H,34,40)(H,35,42)(H,36,41)/t21-,25+,27+/m1/s1.

What are the key properties of N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 612.70 g/mol, XLogP of 2.45, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[(2S)-6-[(2-cyano-4-methylpent-2-enoyl)-methylamino]-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118608036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).