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

C50H47N7O7 — CID 161141567

IUPAC4-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
SMILESC.N#Cc1ccc(C(=O)NN)cc1.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(C#N)cc2)[C@@H](C)O)c2ccccc12.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@@H](C)O)c2ccccc12
InChIInChI=1S/C25H21N3O3.C16H15NO3.C8H7N3O.CH4/c1-16(29)22(13-19-11-12-23(27-2)21-6-4-3-5-20(19)21)25(31)28-15-24(30)18-9-7-17(14-26)8-10-18;1-10(18)14(16(19)20)9-11-7-8-15(17-2)13-6-4-3-5-12(11)13;9-5-6-1-3-7(4-2-6)8(12)11-10;/h3-12,16,22,29H,13,15H2,1H3,(H,28,31);3-8,10,14,18H,9H2,1H3,(H,19,20);1-4H,10H2,(H,11,12);1H4/t16-,22-;10-,14-;;/m11../s1
InChIKeyUNMZJIKZUHBHFY-RGZWRZEKSA-N
MW857.97 g/mol
LogP7.61
Rot. Bonds12

About 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

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 (PubChem CID 161141567) has the molecular formula C50H47N7O7 and a molecular weight of 857.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID161141567
Molecular FormulaC50H47N7O7
Molecular Weight857.97 g/mol
Exact Mass857.35
IUPAC Name4-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
SMILESC.N#Cc1ccc(C(=O)NN)cc1.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(C#N)cc2)[C@@H](C)O)c2ccccc12.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@@H](C)O)c2ccccc12
InChIInChI=1S/C25H21N3O3.C16H15NO3.C8H7N3O.CH4/c1-16(29)22(13-19-11-12-23(27-2)21-6-4-3-5-20(19)21)25(31)28-15-24(30)18-9-7-17(14-26)8-10-18;1-10(18)14(16(19)20)9-11-7-8-15(17-2)13-6-4-3-5-12(11)13;9-5-6-1-3-7(4-2-6)8(12)11-10;/h3-12,16,22,29H,13,15H2,1H3,(H,28,31);3-8,10,14,18H,9H2,1H3,(H,19,20);1-4H,10H2,(H,11,12);1H4/t16-,22-;10-,14-;;/m11../s1
InChIKeyUNMZJIKZUHBHFY-RGZWRZEKSA-N
XLogP7.61
TPSA235.35 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.97
LogP ≤ 57.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-[2-(4-cyanophenyl)-2-oxoethyl]-2-[(4-isocyano-2,3-dimethylphenyl)methyl]butanamide
CID 58433630
(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide
CID 58433677
dipotassium;(2R,3S)-2-amino-3-hydroxybutanoic acid;1-fluoro-4-isocyanonaphthalene;hydride;(2R,3S)-3-hydroxy-2-[(4-isocyanonaphthalen-1-yl)methyl]butanoic acid;oxido formate
CID 159196927
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
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
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid
CID 58433526
(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
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783255
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
N-[(2S,3R)-2-(hydrazinecarbonyl)-3-hydroxybutyl]benzamide
CID 11149400

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.N#Cc1ccc(C(=O)NN)cc1.[C-]#[N+]c1ccc(C[C@@H](C(=O)NCC(=O)c2ccc(C#N)cc2)[C@@H](C)O)c2ccccc12.[C-]#[N+]c1ccc(C[C@@H](C(=O)O)[C@@H](C)O)c2ccccc12.
What is the InChIKey of 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?
The InChIKey is UNMZJIKZUHBHFY-RGZWRZEKSA-N. The full InChI is InChI=1S/C25H21N3O3.C16H15NO3.C8H7N3O.CH4/c1-16(29)22(13-19-11-12-23(27-2)21-6-4-3-5-20(19)21)25(31)28-15-24(30)18-9-7-17(14-26)8-10-18;1-10(18)14(16(19)20)9-11-7-8-15(17-2)13-6-4-3-5-12(11)13;9-5-6-1-3-7(4-2-6)8(12)11-10;/h3-12,16,22,29H,13,15H2,1H3,(H,28,31);3-8,10,14,18H,9H2,1H3,(H,19,20);1-4H,10H2,(H,11,12);1H4/t16-,22-;10-,14-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 857.97 g/mol, XLogP of 7.61, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161141567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).