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

C42H44Cl2N10O7 — CID 161285709

IUPACazane;(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
SMILESN.N#Cc1ccc(C(N)=O)cc1.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccc(C#N)cc2)[C@H](C)O)c(CC)c1Cl.[C-]#[N+]c1ccc(N[C@@H](C(=O)O)[C@H](C)O)c(CC)c1Cl
InChIInChI=1S/C21H20ClN5O3.C13H15ClN2O3.C8H6N2O.H3N/c1-4-15-16(9-10-17(24-3)18(15)22)25-19(12(2)28)21(30)27-26-20(29)14-7-5-13(11-23)6-8-14;1-4-8-9(5-6-10(15-3)11(8)14)16-12(7(2)17)13(18)19;9-5-6-1-3-7(4-2-6)8(10)11;/h5-10,12,19,25,28H,4H2,1-2H3,(H,26,29)(H,27,30);5-7,12,16-17H,4H2,1-2H3,(H,18,19);1-4H,(H2,10,11);1H3/t12-,19+;7-,12+;;/m00../s1
InChIKeyIWHRTENZUJFVME-OELMENMCSA-N
MW871.78 g/mol
LogP6.47
Rot. Bonds12

About 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

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 (PubChem CID 161285709) has the molecular formula C42H44Cl2N10O7 and a molecular weight of 871.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameazane;(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
PubChem CID161285709
Molecular FormulaC42H44Cl2N10O7
Molecular Weight871.78 g/mol
Exact Mass870.28
IUPAC Nameazane;(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
SMILESN.N#Cc1ccc(C(N)=O)cc1.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccc(C#N)cc2)[C@H](C)O)c(CC)c1Cl.[C-]#[N+]c1ccc(N[C@@H](C(=O)O)[C@H](C)O)c(CC)c1Cl
InChIInChI=1S/C21H20ClN5O3.C13H15ClN2O3.C8H6N2O.H3N/c1-4-15-16(9-10-17(24-3)18(15)22)25-19(12(2)28)21(30)27-26-20(29)14-7-5-13(11-23)6-8-14;1-4-8-9(5-6-10(15-3)11(8)14)16-12(7(2)17)13(18)19;9-5-6-1-3-7(4-2-6)8(10)11;/h5-10,12,19,25,28H,4H2,1-2H3,(H,26,29)(H,27,30);5-7,12,16-17H,4H2,1-2H3,(H,18,19);1-4H,(H2,10,11);1H3/t12-,19+;7-,12+;;/m00../s1
InChIKeyIWHRTENZUJFVME-OELMENMCSA-N
XLogP6.47
TPSA294.41 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500871.78
LogP ≤ 56.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2R)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoic acid
CID 59193069
4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen
CID 160502341
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
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
benzohydrazide;(3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoic acid;N'-[(2R,3S)-3-hydroxy-2-[(7-isocyano-1-benzothiophen-4-yl)amino]butanoyl]benzohydrazide
CID 158212456
(2S,3S)-2-(3-chloro-4-cyano-2-ethylanilino)-3-hydroxy-3-iodopropanoic acid
CID 90153277
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
CID 88908450
4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 70671853
benzohydrazide;(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-4-isocyanoanilino)-3-hydroxybutanoyl]benzohydrazide;1-hydroxybenzotriazole;methane
CID 160624800
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
CID 70671866
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N.N#Cc1ccc(C(N)=O)cc1.[C-]#[N+]c1ccc(N[C@@H](C(=O)NNC(=O)c2ccc(C#N)cc2)[C@H](C)O)c(CC)c1Cl.[C-]#[N+]c1ccc(N[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-isocyanoanilino)-3-hydroxybutanoic acid;N'-[(2R,3S)-2-(3-chloro-2-ethyl-4-isocyanoanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide;4-cyanobenzamide?
The InChIKey is IWHRTENZUJFVME-OELMENMCSA-N. The full InChI is InChI=1S/C21H20ClN5O3.C13H15ClN2O3.C8H6N2O.H3N/c1-4-15-16(9-10-17(24-3)18(15)22)25-19(12(2)28)21(30)27-26-20(29)14-7-5-13(11-23)6-8-14;1-4-8-9(5-6-10(15-3)11(8)14)16-12(7(2)17)13(18)19;9-5-6-1-3-7(4-2-6)8(10)11;/h5-10,12,19,25,28H,4H2,1-2H3,(H,26,29)(H,27,30);5-7,12,16-17H,4H2,1-2H3,(H,18,19);1-4H,(H2,10,11);1H3/t12-,19+;7-,12+;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 871.78 g/mol, XLogP of 6.47, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161285709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).