4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide

C28H35N3O4 — CID 59698068

IUPAC4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CNC3CCCCCCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C28H35N3O4/c1-20(32)26(28(34)31-35)30-27(33)24-17-15-22(16-18-24)10-9-21-11-13-23(14-12-21)19-29-25-7-5-3-2-4-6-8-25/h11-18,20,25-26,29,32,35H,2-8,19H2,1H3,(H,30,33)(H,31,34)/t20-,26+/m1/s1
InChIKeyASICZFJMWFXHKT-IBVKSMDESA-N
MW477.61 g/mol
LogP3.27
Rot. Bonds7

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

4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 59698068) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID59698068
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Name4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CNC3CCCCCCC3)cc2)cc1)C(=O)NO
InChIInChI=1S/C28H35N3O4/c1-20(32)26(28(34)31-35)30-27(33)24-17-15-22(16-18-24)10-9-21-11-13-23(14-12-21)19-29-25-7-5-3-2-4-6-8-25/h11-18,20,25-26,29,32,35H,2-8,19H2,1H3,(H,30,33)(H,31,34)/t20-,26+/m1/s1
InChIKeyASICZFJMWFXHKT-IBVKSMDESA-N
XLogP3.27
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.27
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-[[2-(cyclopentylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 157387809
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
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-(anilinomethyl)phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 161308225
4-[4-[5-[(cyclopropylamino)methyl]furan-2-yl]buta-1,3-diynyl]-N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 155384654
4-[2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697538
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide
CID 90870980
4-[2-[4-[[2-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87361297
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697196
methyl (2S,3R)-2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-hydroxybutanoate
CID 59417429
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 59698068) is 4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CNC3CCCCCCC3)cc2)cc1)C(=O)NO.
What is the InChIKey of 4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is ASICZFJMWFXHKT-IBVKSMDESA-N. The full InChI is InChI=1S/C28H35N3O4/c1-20(32)26(28(34)31-35)30-27(33)24-17-15-22(16-18-24)10-9-21-11-13-23(14-12-21)19-29-25-7-5-3-2-4-6-8-25/h11-18,20,25-26,29,32,35H,2-8,19H2,1H3,(H,30,33)(H,31,34)/t20-,26+/m1/s1.
What are the key properties of 4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 477.61 g/mol, XLogP of 3.27, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59698068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).