N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane

C26H35N5O5 — CID 159620953

IUPACN-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane
SMILESC.CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NCCC#N)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C25H31N5O5.CH4/c1-3-18-5-7-19(8-6-18)20-9-11-21(12-10-20)23(32)29-22(17(2)31)24(33)27-15-16-30(35)25(34)28-14-4-13-26;/h5-12,17,22,31,35H,3-4,14-16H2,1-2H3,(H,27,33)(H,28,34)(H,29,32);1H4/t17-,22+;/m1./s1
InChIKeyMNWNDWYBCGPVHT-YITVUBHWSA-N
MW497.60 g/mol
LogP2.46
Rot. Bonds11

About N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane

N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane (PubChem CID 159620953) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane.

Molecular Properties

Compound NameN-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane
PubChem CID159620953
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC NameN-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane
SMILESC.CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NCCC#N)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C25H31N5O5.CH4/c1-3-18-5-7-19(8-6-18)20-9-11-21(12-10-20)23(32)29-22(17(2)31)24(33)27-15-16-30(35)25(34)28-14-4-13-26;/h5-12,17,22,31,35H,3-4,14-16H2,1-2H3,(H,27,33)(H,28,34)(H,29,32);1H4/t17-,22+;/m1./s1
InChIKeyMNWNDWYBCGPVHT-YITVUBHWSA-N
XLogP2.46
TPSA154.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
CID 59697916
N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide
CID 59697006
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
CID 59697962
[1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate
CID 87111069
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide
CID 88546881
4-(4-ethylphenyl)-N-[2-[[hydroxy(2-methoxyethyl)carbamoyl]amino]ethyl]benzamide
CID 87914381
4-(4-ethylphenyl)-N-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide
CID 58343235
N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide
CID 58342801
4-(4-ethylphenyl)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 59829953
4-(4-ethylphenyl)-N-[2-[hydroxy(2-pyridin-2-ylethylcarbamoyl)amino]ethyl]benzamide
CID 59697131
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(2-cyanoethylamino)methyl]phenyl]benzamide
CID 89048062
4-(4-ethylphenyl)-N-[2-[hydroxy-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]amino]ethyl]benzamide
CID 59697900

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane?
The IUPAC name of N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane (CID 159620953) is N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane.
What is the SMILES notation for N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane?
The canonical SMILES for N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane is C.CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NCCC#N)[C@@H](C)O)cc2)cc1.
What is the InChIKey of N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane?
The InChIKey is MNWNDWYBCGPVHT-YITVUBHWSA-N. The full InChI is InChI=1S/C25H31N5O5.CH4/c1-3-18-5-7-19(8-6-18)20-9-11-21(12-10-20)23(32)29-22(17(2)31)24(33)27-15-16-30(35)25(34)28-14-4-13-26;/h5-12,17,22,31,35H,3-4,14-16H2,1-2H3,(H,27,33)(H,28,34)(H,29,32);1H4/t17-,22+;/m1./s1.
What are the key properties of N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane?
N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane has a molecular weight of 497.60 g/mol, XLogP of 2.46, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane is sourced from PubChem (CID 159620953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).