N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane

C22H31N3O4 — CID 159832303

IUPACN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane
SMILESC.C[C@@H](O)[C@H](NC(=O)c1ccc(CNCCCc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C21H27N3O4.CH4/c1-15(25)19(21(27)24-28)23-20(26)18-11-9-17(10-12-18)14-22-13-5-8-16-6-3-2-4-7-16;/h2-4,6-7,9-12,15,19,22,25,28H,5,8,13-14H2,1H3,(H,23,26)(H,24,27);1H4/t15-,19+;/m1./s1
InChIKeyNNPNSAMFGDDPSC-WSCVZUBPSA-N
MW401.51 g/mol
LogP2.03
Rot. Bonds10

About N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane (PubChem CID 159832303) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane
PubChem CID159832303
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane
SMILESC.C[C@@H](O)[C@H](NC(=O)c1ccc(CNCCCc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C21H27N3O4.CH4/c1-15(25)19(21(27)24-28)23-20(26)18-11-9-17(10-12-18)14-22-13-5-8-16-6-3-2-4-7-16;/h2-4,6-7,9-12,15,19,22,25,28H,5,8,13-14H2,1H3,(H,23,26)(H,24,27);1H4/t15-,19+;/m1./s1
InChIKeyNNPNSAMFGDDPSC-WSCVZUBPSA-N
XLogP2.03
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[(pentylamino)methyl]phenyl]benzamide
CID 87199823
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
4-[3-[(2-aminoethylamino)methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199796
N-[(3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(4-methylphenyl)ethyl]benzamide
CID 59417442
4-[2-[4-(anilinomethyl)phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 161308225
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
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-(2-phenylethylamino)acetyl]amino]phenyl]benzamide
CID 87199606
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-(5-phenylpentyl)benzamide
CID 58342840
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-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59696996
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane (CID 159832303) is N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane is C.C[C@@H](O)[C@H](NC(=O)c1ccc(CNCCCc2ccccc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane?
The InChIKey is NNPNSAMFGDDPSC-WSCVZUBPSA-N. The full InChI is InChI=1S/C21H27N3O4.CH4/c1-15(25)19(21(27)24-28)23-20(26)18-11-9-17(10-12-18)14-22-13-5-8-16-6-3-2-4-7-16;/h2-4,6-7,9-12,15,19,22,25,28H,5,8,13-14H2,1H3,(H,23,26)(H,24,27);1H4/t15-,19+;/m1./s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane?
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane has a molecular weight of 401.51 g/mol, XLogP of 2.03, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(3-phenylpropylamino)methyl]benzamide;methane is sourced from PubChem (CID 159832303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).