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

C31H39FN6O7 — CID 118617967

About N-[(2S,3R)-1-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-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-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 118617967) has the molecular formula C31H39FN6O7 and a molecular weight of 626.69 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-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-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
• PubChem CID: 118617967
• Molecular Formula: C31H39FN6O7
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.29
• IUPAC Name: N-[(2S,3R)-1-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-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](CO[C@@H]2CCN(C(=O)/C(C#N)=C/C(C)C)C2)NC(=O)[C@@H](NC(=O)c2cc(C)on2)[C@@H](C)O)c(F)c1
• InChI: InChI=1S/C31H39FN6O7/c1-17(2)10-22(13-33)31(43)38-9-8-23(15-38)44-16-26(28(40)34-14-21-7-6-18(3)11-24(21)32)35-30(42)27(20(5)39)36-29(41)25-12-19(4)45-37-25/h6-7,10-12,17,20,23,26-27,39H,8-9,14-16H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)/b22-10+/t20-,23-,26+,27+/m1/s1
• InChIKey: UANVGDRIBIFASY-IZQFJWARSA-N
• XLogP: 1.43
• TPSA: 186.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-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-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide (CID 118617967) is N-[(2S,3R)-1-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-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-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-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-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-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](CO[C@@H]2CCN(C(=O)/C(C#N)=C/C(C)C)C2)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)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-4-methylphenyl)methylamino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide?

The InChIKey is UANVGDRIBIFASY-IZQFJWARSA-N. The full InChI is InChI=1S/C31H39FN6O7/c1-17(2)10-22(13-33)31(43)38-9-8-23(15-38)44-16-26(28(40)34-14-21-7-6-18(3)11-24(21)32)35-30(42)27(20(5)39)36-29(41)25-12-19(4)45-37-25/h6-7,10-12,17,20,23,26-27,39H,8-9,14-16H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)/b22-10+/t20-,23-,26+,27+/m1/s1.

What are the key properties of N-[(2S,3R)-1-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-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-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-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 626.69 g/mol, XLogP of 1.43, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-[[(2S)-3-[(3R)-1-[(E)-2-cyano-4-methylpent-2-enoyl]pyrrolidin-3-yl]oxy-1-[(2-fluoro-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 118617967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).