N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide

C28H29N3O4 — CID 90870980

IUPACN-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide
SMILESCC(O)C(NC(=O)c1ccc(C#Cc2ccc(CN[C@@H](C)c3ccccc3)cc2)cc1)C(=O)NO
InChIInChI=1S/C28H29N3O4/c1-19(24-6-4-3-5-7-24)29-18-23-12-10-21(11-13-23)8-9-22-14-16-25(17-15-22)27(33)30-26(20(2)32)28(34)31-35/h3-7,10-17,19-20,26,29,32,35H,18H2,1-2H3,(H,30,33)(H,31,34)/t19-,20?,26?/m0/s1
InChIKeyMACMCTNPIXXPOI-KGDFEOOMSA-N
MW471.56 g/mol
LogP2.92
Rot. Bonds8

About N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide

N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide (PubChem CID 90870980) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide
PubChem CID90870980
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide
SMILESCC(O)C(NC(=O)c1ccc(C#Cc2ccc(CN[C@@H](C)c3ccccc3)cc2)cc1)C(=O)NO
InChIInChI=1S/C28H29N3O4/c1-19(24-6-4-3-5-7-24)29-18-23-12-10-21(11-13-23)8-9-22-14-16-25(17-15-22)27(33)30-26(20(2)32)28(34)31-35/h3-7,10-17,19-20,26,29,32,35H,18H2,1-2H3,(H,30,33)(H,31,34)/t19-,20?,26?/m0/s1
InChIKeyMACMCTNPIXXPOI-KGDFEOOMSA-N
XLogP2.92
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.92
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(anilinomethyl)phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 161308225
N-[(2S,3R)-1-(hydroxyamino)-1-oxo-3-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]butan-2-yl]-4-(2-phenylethynyl)benzamide
CID 59416938
(2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide
CID 59697419
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697196
4-[2-[4-[(2,2-difluoroethylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 162545741
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197
4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59696996
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697901
4-[2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697538
4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698068
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-[(pyridin-2-ylamino)methyl]phenyl]buta-1,3-diynyl]benzamide;methane
CID 159549609
4-[2-(4-aminophenyl)ethynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;ethene
CID 171510052

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide?
The IUPAC name of N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide (CID 90870980) is N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide is CC(O)C(NC(=O)c1ccc(C#Cc2ccc(CN[C@@H](C)c3ccccc3)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide?
The InChIKey is MACMCTNPIXXPOI-KGDFEOOMSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19(24-6-4-3-5-7-24)29-18-23-12-10-21(11-13-23)8-9-22-14-16-25(17-15-22)27(33)30-26(20(2)32)28(34)31-35/h3-7,10-17,19-20,26,29,32,35H,18H2,1-2H3,(H,30,33)(H,31,34)/t19-,20?,26?/m0/s1.
What are the key properties of N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide?
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide has a molecular weight of 471.56 g/mol, XLogP of 2.92, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 90870980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).