[1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate

C27H32N6O5 — CID 87111069

IUPAC[1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate
SMILESCCc1ccc(-c2ccc(C(=O)NC(C#N)C(OC(N)=O)C(C)CCN(O)C(=O)NCCC#N)cc2)cc1
InChIInChI=1S/C27H32N6O5/c1-3-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25(34)32-23(17-29)24(38-26(30)35)18(2)13-16-33(37)27(36)31-15-4-14-28/h5-12,18,23-24,37H,3-4,13,15-16H2,1-2H3,(H2,30,35)(H,31,36)(H,32,34)
InChIKeyLHYBCEMYWBTMAW-UHFFFAOYSA-N
MW520.59 g/mol
LogP3.34
Rot. Bonds12

About [1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate

[1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate (PubChem CID 87111069) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is [1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate
PubChem CID87111069
Molecular FormulaC27H32N6O5
Molecular Weight520.59 g/mol
Exact Mass520.24
IUPAC Name[1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate
SMILESCCc1ccc(-c2ccc(C(=O)NC(C#N)C(OC(N)=O)C(C)CCN(O)C(=O)NCCC#N)cc2)cc1
InChIInChI=1S/C27H32N6O5/c1-3-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25(34)32-23(17-29)24(38-26(30)35)18(2)13-16-33(37)27(36)31-15-4-14-28/h5-12,18,23-24,37H,3-4,13,15-16H2,1-2H3,(H2,30,35)(H,31,36)(H,32,34)
InChIKeyLHYBCEMYWBTMAW-UHFFFAOYSA-N
XLogP3.34
TPSA181.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane
CID 159620953
4-(4-ethylphenyl)-N-[2-[[hydroxy(2-methoxyethyl)carbamoyl]amino]ethyl]benzamide
CID 87914381
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
CID 59697916
N-(1-amino-1-oxopropan-2-yl)-4-ethylbenzamide
CID 134045614
N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide
CID 59697006
methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
CID 59829940
4-ethyl-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]benzamide
CID 122157402
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
CID 59697962
4-(4-ethylphenyl)-N-[2-[hydroxy(2-pyridin-2-ylethylcarbamoyl)amino]ethyl]benzamide
CID 59697131
N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide
CID 58342801
4-(4-ethylphenyl)-N-[2-[hydroxy-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]amino]ethyl]benzamide
CID 59697900
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide
CID 89048062

Frequently Asked Questions

What is the IUPAC name of [1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate?
The IUPAC name of [1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate (CID 87111069) is [1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate.
What is the SMILES notation for [1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate?
The canonical SMILES for [1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate is CCc1ccc(-c2ccc(C(=O)NC(C#N)C(OC(N)=O)C(C)CCN(O)C(=O)NCCC#N)cc2)cc1.
What is the InChIKey of [1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate?
The InChIKey is LHYBCEMYWBTMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-3-19-5-7-20(8-6-19)21-9-11-22(12-10-21)25(34)32-23(17-29)24(38-26(30)35)18(2)13-16-33(37)27(36)31-15-4-14-28/h5-12,18,23-24,37H,3-4,13,15-16H2,1-2H3,(H2,30,35)(H,31,36)(H,32,34).
What are the key properties of [1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate?
[1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate has a molecular weight of 520.59 g/mol, XLogP of 3.34, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate is sourced from PubChem (CID 87111069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).