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

C25H32N4O5 — CID 59697006

IUPACN-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NC3CC3)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C25H32N4O5/c1-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(31)28-22(16(2)30)24(32)26-14-15-29(34)25(33)27-21-12-13-21/h4-11,16,21-22,30,34H,3,12-15H2,1-2H3,(H,26,32)(H,27,33)(H,28,31)/t16-,22+/m1/s1
InChIKeyQGSMGHQFDCSBGZ-ZHRRBRCNSA-N
MW468.55 g/mol
LogP2.07
Rot. Bonds10

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

N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide (PubChem CID 59697006) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide
PubChem CID59697006
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC NameN-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide
SMILESCCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NC3CC3)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C25H32N4O5/c1-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(31)28-22(16(2)30)24(32)26-14-15-29(34)25(33)27-21-12-13-21/h4-11,16,21-22,30,34H,3,12-15H2,1-2H3,(H,26,32)(H,27,33)(H,28,31)/t16-,22+/m1/s1
InChIKeyQGSMGHQFDCSBGZ-ZHRRBRCNSA-N
XLogP2.07
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[(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
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-[(2S,3R)-3-hydroxy-1-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethylamino]-1-oxobutan-2-yl]benzamide
CID 88546881
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-[(2R,3S)-2-hydroxy-7-[hydroxy(pyridin-3-ylmethylcarbamoyl)amino]-4-oxoheptan-3-yl]benzamide
CID 58343235
N-cyclopropyl-4-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]benzamide
CID 55511588
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
4-(4-ethylphenyl)-N-[2-[[hydroxy(2-methoxyethyl)carbamoyl]amino]ethyl]benzamide
CID 87914381
2-tert-butyl-3-[[[2-[[4-(4-ethylphenyl)benzoyl]amino]ethyl-hydroxycarbamoyl]amino]methyl]piperidine-1-carboxylic acid
CID 87837055
4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199946

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide?
The IUPAC name of N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide (CID 59697006) is N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide?
The canonical SMILES for N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide is CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NCCN(O)C(=O)NC3CC3)[C@@H](C)O)cc2)cc1.
What is the InChIKey of N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide?
The InChIKey is QGSMGHQFDCSBGZ-ZHRRBRCNSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)23(31)28-22(16(2)30)24(32)26-14-15-29(34)25(33)27-21-12-13-21/h4-11,16,21-22,30,34H,3,12-15H2,1-2H3,(H,26,32)(H,27,33)(H,28,31)/t16-,22+/m1/s1.
What are the key properties of N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide?
N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide has a molecular weight of 468.55 g/mol, XLogP of 2.07, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[2-[cyclopropylcarbamoyl(hydroxy)amino]ethylamino]-3-hydroxy-1-oxobutan-2-yl]-4-(4-ethylphenyl)benzamide is sourced from PubChem (CID 59697006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).