4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide

C30H33F2N5O4 — CID 134199856

About 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide

4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide (PubChem CID 134199856) has the molecular formula C30H33F2N5O4 and a molecular weight of 565.62 g/mol. Its IUPAC name is 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide
• PubChem CID: 134199856
• Molecular Formula: C30H33F2N5O4
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.25
• IUPAC Name: 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide
• SMILES: [H]/N=C(C)/C=C(/Oc1ccc(C(=O)N[C@H](CC)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)cc1F)C(N)=O
• InChI: InChI=1S/C30H33F2N5O4/c1-5-22(36-28(39)19-9-11-24(21(32)15-19)41-25(27(35)38)13-17(2)34)29(40)37-23(18-7-6-8-20(31)14-18)10-12-26(37)30(3,4)16-33/h6-9,11,13-15,22-23,26,34H,5,10,12H2,1-4H3,(H2,35,38)(H,36,39)/b25-13+,34-17+/t22-,23+,26-/m1/s1
• InChIKey: HZNHZXVBDNYKPK-KLUWLPKISA-N
• XLogP: 4.54
• TPSA: 149.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide?

The IUPAC name of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide (CID 134199856) is 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide.

What is the SMILES notation for 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide?

The canonical SMILES for 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide is [H]/N=C(C)/C=C(/Oc1ccc(C(=O)N[C@H](CC)C(=O)N2[C@H](c3cccc(F)c3)CC[C@@H]2C(C)(C)C#N)cc1F)C(N)=O.

What is the InChIKey of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide?

The InChIKey is HZNHZXVBDNYKPK-KLUWLPKISA-N. The full InChI is InChI=1S/C30H33F2N5O4/c1-5-22(36-28(39)19-9-11-24(21(32)15-19)41-25(27(35)38)13-17(2)34)29(40)37-23(18-7-6-8-20(31)14-18)10-12-26(37)30(3,4)16-33/h6-9,11,13-15,22-23,26,34H,5,10,12H2,1-4H3,(H2,35,38)(H,36,39)/b25-13+,34-17+/t22-,23+,26-/m1/s1.

What are the key properties of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide?

4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide has a molecular weight of 565.62 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 134199856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).