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

C25H34N4O6 — CID 59697916

IUPAC4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NCCOC)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C25H34N4O6/c1-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)23(31)28-22(17(2)30)24(32)26-13-15-29(34)25(33)27-14-16-35-3/h5-12,17,22,30,34H,4,13-16H2,1-3H3,(H,26,32)(H,27,33)(H,28,31)/t17-,22+/m1/s1
InChIKeyOVWVENTUCRFBMG-VGSWGCGISA-N
MW486.57 g/mol
LogP1.56
Rot. Bonds12

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

4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 59697916) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
PubChem CID59697916
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NCCOC)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C25H34N4O6/c1-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)23(31)28-22(17(2)30)24(32)26-13-15-29(34)25(33)27-14-16-35-3/h5-12,17,22,30,34H,4,13-16H2,1-3H3,(H,26,32)(H,27,33)(H,28,31)/t17-,22+/m1/s1
InChIKeyOVWVENTUCRFBMG-VGSWGCGISA-N
XLogP1.56
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 51.56
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

N-[(2S,3R)-1-[2-[2-cyanoethylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide;methane
CID 159620953
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
4-(4-ethylphenyl)-N-[2-[[hydroxy(2-methoxyethyl)carbamoyl]amino]ethyl]benzamide
CID 87914381
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-[(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
methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
CID 59829940
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
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
[1-cyano-5-[2-cyanoethylcarbamoyl(hydroxy)amino]-1-[[4-(4-ethylphenyl)benzoyl]amino]-3-methylpentan-2-yl] carbamate
CID 87111069

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide (CID 59697916) is 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide is CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NCCOC)[C@@H](C)O)cc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is OVWVENTUCRFBMG-VGSWGCGISA-N. The full InChI is InChI=1S/C25H34N4O6/c1-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)23(31)28-22(17(2)30)24(32)26-13-15-29(34)25(33)27-14-16-35-3/h5-12,17,22,30,34H,4,13-16H2,1-3H3,(H,26,32)(H,27,33)(H,28,31)/t17-,22+/m1/s1.
What are the key properties of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide?
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 486.57 g/mol, XLogP of 1.56, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(2-methoxyethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59697916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).