azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide

C45H47Cl2N7O7 — CID 157362225

IUPACazane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide
SMILESN.N#Cc1ccc(C(N)=O)cc1.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(C#N)cc2)[C@H](C)O)c(CC)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c(CC)c1Cl
InChIInChI=1S/C23H22ClN3O3.C14H16ClNO3.C8H6N2O.H3N/c1-4-18-17(9-10-20(26-3)22(18)24)11-19(14(2)28)23(30)27-13-21(29)16-7-5-15(12-25)6-8-16;1-4-10-9(5-6-12(16-3)13(10)15)7-11(8(2)17)14(18)19;9-5-6-1-3-7(4-2-6)8(10)11;/h5-10,14,19,28H,4,11,13H2,1-2H3,(H,27,30);5-6,8,11,17H,4,7H2,1-2H3,(H,18,19);1-4H,(H2,10,11);1H3/t14-,19+;8-,11+;;/m00../s1
InChIKeyLLUYTFDLOJGGQP-DLOFTIQTSA-N
MW868.82 g/mol
LogP7.76
Rot. Bonds14

About azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide

azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide (PubChem CID 157362225) has the molecular formula C45H47Cl2N7O7 and a molecular weight of 868.82 g/mol. Its IUPAC name is azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide.

Molecular Properties

Compound Nameazane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide
PubChem CID157362225
Molecular FormulaC45H47Cl2N7O7
Molecular Weight868.82 g/mol
Exact Mass867.29
IUPAC Nameazane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide
SMILESN.N#Cc1ccc(C(N)=O)cc1.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(C#N)cc2)[C@H](C)O)c(CC)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c(CC)c1Cl
InChIInChI=1S/C23H22ClN3O3.C14H16ClNO3.C8H6N2O.H3N/c1-4-18-17(9-10-20(26-3)22(18)24)11-19(14(2)28)23(30)27-13-21(29)16-7-5-15(12-25)6-8-16;1-4-10-9(5-6-12(16-3)13(10)15)7-11(8(2)17)14(18)19;9-5-6-1-3-7(4-2-6)8(10)11;/h5-10,14,19,28H,4,11,13H2,1-2H3,(H,27,30);5-6,8,11,17H,4,7H2,1-2H3,(H,18,19);1-4H,(H2,10,11);1H3/t14-,19+;8-,11+;;/m00../s1
InChIKeyLLUYTFDLOJGGQP-DLOFTIQTSA-N
XLogP7.76
TPSA258.32 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.82
LogP ≤ 57.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cyanobenzohydrazide;(2R,3R)-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanamide;(2R,3R)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;methane
CID 161141567
azane;(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide;4-cyanobenzamide
CID 161285709
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide
CID 58433630
2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole
CID 159796867
4-[5-[(2R,3S)-1-(3-chloro-4-isocyano-2-propylphenyl)-3-hydroxybutan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 58035699
(2R,3R)-4-(3-chloro-4-isocyano-2-methylphenyl)-3-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]butan-2-ol;(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(3,4-dichlorophenyl)-2-oxoethyl]-3-hydroxybutanamide;oxolane
CID 158529027
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-3-methylphenyl)methyl]butanamide;4-[5-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-isocyano-3-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]benzonitrile
CID 157140739
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
2-(4-cyanobenzoyl)butanoic acid
CID 67830865
4-(4-methyl-3-oxopentanoyl)benzonitrile
CID 63319773
(2S)-2-chloro-N-[2-(4-chlorophenyl)-2-oxoethyl]propanamide
CID 125485524
2-methyl-N-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]propanamide
CID 94266974

Frequently Asked Questions

What is the IUPAC name of azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide?
The IUPAC name of azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide (CID 157362225) is azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide.
What is the SMILES notation for azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide?
The canonical SMILES for azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide is N.N#Cc1ccc(C(N)=O)cc1.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(C#N)cc2)[C@H](C)O)c(CC)c1Cl.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@H](C)O)c(CC)c1Cl.
What is the InChIKey of azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide?
The InChIKey is LLUYTFDLOJGGQP-DLOFTIQTSA-N. The full InChI is InChI=1S/C23H22ClN3O3.C14H16ClNO3.C8H6N2O.H3N/c1-4-18-17(9-10-20(26-3)22(18)24)11-19(14(2)28)23(30)27-13-21(29)16-7-5-15(12-25)6-8-16;1-4-10-9(5-6-12(16-3)13(10)15)7-11(8(2)17)14(18)19;9-5-6-1-3-7(4-2-6)8(10)11;/h5-10,14,19,28H,4,11,13H2,1-2H3,(H,27,30);5-6,8,11,17H,4,7H2,1-2H3,(H,18,19);1-4H,(H2,10,11);1H3/t14-,19+;8-,11+;;/m00../s1.
What are the key properties of azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide?
azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide has a molecular weight of 868.82 g/mol, XLogP of 7.76, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-N-[2-(4-cyanophenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-2-ethyl-4-isocyanophenyl)methyl]-3-hydroxybutanoic acid;4-cyanobenzamide is sourced from PubChem (CID 157362225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).