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

C32H39ClFN5O4 — CID 138494340

IUPAC4-[(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
SMILES[H]/N=C(C)/C=C(/Oc1ccc(C(=O)N[C@H](C)C(=O)N2C(/C(C=C)=C/C=C(/F)CCl)CCCC2C(C)(C)C#N)cc1C)C(N)=O
InChIInChI=1S/C32H39ClFN5O4/c1-7-22(11-13-24(34)17-33)25-9-8-10-28(32(5,6)18-35)39(25)31(42)21(4)38-30(41)23-12-14-26(19(2)15-23)43-27(29(37)40)16-20(3)36/h7,11-16,21,25,28,36H,1,8-10,17H2,2-6H3,(H2,37,40)(H,38,41)/b22-11+,24-13+,27-16+,36-20+/t21-,25?,28?/m1/s1
InChIKeyWURKSBHORQUNPP-RUFDQXSJSA-N
MW612.15 g/mol
LogP5.41
Rot. Bonds12

About 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

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 (PubChem CID 138494340) has the molecular formula C32H39ClFN5O4 and a molecular weight of 612.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID138494340
Molecular FormulaC32H39ClFN5O4
Molecular Weight612.15 g/mol
Exact Mass611.27
IUPAC Name4-[(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
SMILES[H]/N=C(C)/C=C(/Oc1ccc(C(=O)N[C@H](C)C(=O)N2C(/C(C=C)=C/C=C(/F)CCl)CCCC2C(C)(C)C#N)cc1C)C(N)=O
InChIInChI=1S/C32H39ClFN5O4/c1-7-22(11-13-24(34)17-33)25-9-8-10-28(32(5,6)18-35)39(25)31(42)21(4)38-30(41)23-12-14-26(19(2)15-23)43-27(29(37)40)16-20(3)36/h7,11-16,21,25,28,36H,1,8-10,17H2,2-6H3,(H2,37,40)(H,38,41)/b22-11+,24-13+,27-16+,36-20+/t21-,25?,28?/m1/s1
InChIKeyWURKSBHORQUNPP-RUFDQXSJSA-N
XLogP5.41
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.15
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[2-(3-chloro-5-fluorophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methylbenzamide
CID 145446734
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-ethyl-3-methylbenzamide
CID 138494387
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-[1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3,5-difluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 138487828
4-[(E)-4-imino-1-oxopent-2-en-2-yl]oxy-3-methyl-N-propylbenzamide
CID 138494436
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-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane
CID 145446738
ethyl 2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-4-yl]oxyacetate
CID 10811208
N-[(2R)-1-[(2S)-2-(3-bromophenyl)-5-(2-cyanopropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-5-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
CID 155132811
tert-butyl 2-[[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propanoyl]piperidin-3-yl]methoxy]acetate
CID 142640250
N-[(2R)-1-[(2R,5S)-2-(1,1-difluoroethyl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-methyl-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
CID 156906116

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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(C)/C=C(/Oc1ccc(C(=O)N[C@H](C)C(=O)N2C(/C(C=C)=C/C=C(/F)CCl)CCCC2C(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-[(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?
The InChIKey is WURKSBHORQUNPP-RUFDQXSJSA-N. The full InChI is InChI=1S/C32H39ClFN5O4/c1-7-22(11-13-24(34)17-33)25-9-8-10-28(32(5,6)18-35)39(25)31(42)21(4)38-30(41)23-12-14-26(19(2)15-23)43-27(29(37)40)16-20(3)36/h7,11-16,21,25,28,36H,1,8-10,17H2,2-6H3,(H2,37,40)(H,38,41)/b22-11+,24-13+,27-16+,36-20+/t21-,25?,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 612.15 g/mol, XLogP of 5.41, 12 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-[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 is sourced from PubChem (CID 138494340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).