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

C28H33N5O5 — CID 59697962

IUPAC4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NCc3cccnc3)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C28H33N5O5/c1-3-20-6-8-22(9-7-20)23-10-12-24(13-11-23)26(35)32-25(19(2)34)27(36)30-15-16-33(38)28(37)31-18-21-5-4-14-29-17-21/h4-14,17,19,25,34,38H,3,15-16,18H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)/t19-,25+/m1/s1
InChIKeyGNMSBIATNWGZTF-CLOONOSVSA-N
MW519.60 g/mol
LogP2.51
Rot. Bonds11

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

4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 59697962) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
PubChem CID59697962
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Name4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NCc3cccnc3)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C28H33N5O5/c1-3-20-6-8-22(9-7-20)23-10-12-24(13-11-23)26(35)32-25(19(2)34)27(36)30-15-16-33(38)28(37)31-18-21-5-4-14-29-17-21/h4-14,17,19,25,34,38H,3,15-16,18H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)/t19-,25+/m1/s1
InChIKeyGNMSBIATNWGZTF-CLOONOSVSA-N
XLogP2.51
TPSA143.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide
CID 58343235
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-[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-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide
CID 88546881
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
4-[4-(propanoylamino)phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 153360745
3-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61200194
N-[(2R,3S)-7-[carbamothioyl(hydroxy)amino]-2-hydroxy-4-oxoheptan-3-yl]-4-(4-ethylphenyl)benzamide
CID 58342801
4-[4-[2-hydroxyethyl(propanoyl)amino]phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 147449748
4-propan-2-ylsulfanyl-N-(pyridin-3-ylmethyl)benzamide
CID 47265352

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide (CID 59697962) is 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide is CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NCc3cccnc3)[C@@H](C)O)cc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is GNMSBIATNWGZTF-CLOONOSVSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-3-20-6-8-22(9-7-20)23-10-12-24(13-11-23)26(35)32-25(19(2)34)27(36)30-15-16-33(38)28(37)31-18-21-5-4-14-29-17-21/h4-14,17,19,25,34,38H,3,15-16,18H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)/t19-,25+/m1/s1.
What are the key properties of 4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide?
4-(4-ethylphenyl)-N-[(2S,3R)-3-hydroxy-1-[2-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 519.60 g/mol, XLogP of 2.51, 11 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(pyridin-3-ylmethylcarbamoyl)amino]ethylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59697962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).