4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide

C36H38FN5O5 — CID 134199919

IUPAC4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Oc1ccc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)[C@H](OCc3ccccc3)C[C@@H]2C(C)(C)C#N)cc1C)C(N)=O
InChIInChI=1S/C36H38FN5O5/c1-22-15-26(13-14-28(22)47-30(34(40)44)16-23(2)39)35(45)41-19-32(43)42-31(36(3,4)21-38)18-29(46-20-24-9-6-5-7-10-24)33(42)25-11-8-12-27(37)17-25/h5-17,29,31,33,39H,18-20H2,1-4H3,(H2,40,44)(H,41,45)/b30-16+,39-23+/t29-,31-,33-/m1/s1
InChIKeyIJAWZNSGXCJCHJ-ALXQCEARSA-N
MW639.73 g/mol
LogP5.13
Rot. Bonds12

About 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide

4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide (PubChem CID 134199919) has the molecular formula C36H38FN5O5 and a molecular weight of 639.73 g/mol. Its IUPAC name is 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
PubChem CID134199919
Molecular FormulaC36H38FN5O5
Molecular Weight639.73 g/mol
Exact Mass639.29
IUPAC Name4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
SMILES[H]/N=C(C)/C=C(/Oc1ccc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)[C@H](OCc3ccccc3)C[C@@H]2C(C)(C)C#N)cc1C)C(N)=O
InChIInChI=1S/C36H38FN5O5/c1-22-15-26(13-14-28(22)47-30(34(40)44)16-23(2)39)35(45)41-19-32(43)42-31(36(3,4)21-38)18-29(46-20-24-9-6-5-7-10-24)33(42)25-11-8-12-27(37)17-25/h5-17,29,31,33,39H,18-20H2,1-4H3,(H2,40,44)(H,41,45)/b30-16+,39-23+/t29-,31-,33-/m1/s1
InChIKeyIJAWZNSGXCJCHJ-ALXQCEARSA-N
XLogP5.13
TPSA158.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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
4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 145446734
4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-[(3S)-5-(2-hydroxypropan-2-yl)-3-methyl-2-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 145446651
4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[(2R)-1-[2-[(3E,5E)-7-chloro-6-fluorohepta-1,3,5-trien-3-yl]-6-(2-cyanopropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 138494340
4-[(Z)-2-carbamoyl-4-iminopent-2-enyl]-N-[2-(2-cyano-5-phenylpyrrolidin-1-yl)-2-oxoethyl]-3-methylbenzamide
CID 145446685
N-[2-[(5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 155132802
2-[5-(3-chlorophenyl)-1-formylpyrrolidin-2-yl]-2-methylpropanenitrile;4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propan-2-ylbenzamide;methanamine
CID 145446707
N-[(2R)-1-[(2R,3R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 155132661
N-[2-[(2R)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 158751001
N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 158750997
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 138715915
2-[2-[(2R,5S)-5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]propan-2-yloxy]acetic acid
CID 138716019

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The IUPAC name of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide (CID 134199919) is 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The canonical SMILES for 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide is [H]/N=C(C)/C=C(/Oc1ccc(C(=O)NCC(=O)N2[C@H](c3cccc(F)c3)[C@H](OCc3ccccc3)C[C@@H]2C(C)(C)C#N)cc1C)C(N)=O.
What is the InChIKey of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
The InChIKey is IJAWZNSGXCJCHJ-ALXQCEARSA-N. The full InChI is InChI=1S/C36H38FN5O5/c1-22-15-26(13-14-28(22)47-30(34(40)44)16-23(2)39)35(45)41-19-32(43)42-31(36(3,4)21-38)18-29(46-20-24-9-6-5-7-10-24)33(42)25-11-8-12-27(37)17-25/h5-17,29,31,33,39H,18-20H2,1-4H3,(H2,40,44)(H,41,45)/b30-16+,39-23+/t29-,31-,33-/m1/s1.
What are the key properties of 4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide?
4-[(E)-1-amino-4-imino-1-oxopent-2-en-2-yl]oxy-N-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide has a molecular weight of 639.73 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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-[2-[(2R,3R,5R)-5-(2-cyanopropan-2-yl)-2-(3-fluorophenyl)-3-phenylmethoxypyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzamide is sourced from PubChem (CID 134199919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).