N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide

C24H30N4O4 — CID 89279585

IUPACN-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide
SMILESN[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CN[C@@H]3C[C@H]4CC[C@@H]3C4)cc2)cc1)C(=O)NO
InChIInChI=1S/C24H30N4O4/c25-22(29)21(24(31)28-32)27-23(30)18-9-7-17(8-10-18)16-4-1-14(2-5-16)13-26-20-12-15-3-6-19(20)11-15/h1-2,4-5,7-10,15,19-22,26,29,32H,3,6,11-13,25H2,(H,27,30)(H,28,31)/t15-,19+,20+,21-,22-/m0/s1
InChIKeyMLPJRLCQHOPCIS-MCBQPRCJSA-N
MW438.53 g/mol
LogP1.51
Rot. Bonds8

About N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide

N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide (PubChem CID 89279585) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide
PubChem CID89279585
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC NameN-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide
SMILESN[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CN[C@@H]3C[C@H]4CC[C@@H]3C4)cc2)cc1)C(=O)NO
InChIInChI=1S/C24H30N4O4/c25-22(29)21(24(31)28-32)27-23(30)18-9-7-17(8-10-18)16-4-1-14(2-5-16)13-26-20-12-15-3-6-19(20)11-15/h1-2,4-5,7-10,15,19-22,26,29,32H,3,6,11-13,25H2,(H,27,30)(H,28,31)/t15-,19+,20+,21-,22-/m0/s1
InChIKeyMLPJRLCQHOPCIS-MCBQPRCJSA-N
XLogP1.51
TPSA136.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide with MolForge

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Related Compounds

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]ethynyl]benzamide;methane
CID 161333177
4-[4-[[2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199740
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]benzamide
CID 89141214
4-[(2-bicyclo[2.2.1]heptanylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77045520
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(cyclopentylamino)methyl]phenyl]benzamide
CID 87199719
2-[4-[(2-bicyclo[2.2.1]heptanylamino)methyl]phenyl]propanoic acid
CID 103254735
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[2-[(4-methoxyphenyl)methylamino]acetyl]amino]phenyl]benzamide
CID 88587202
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[[(1S,4S)-2-bicyclo[2.2.1]heptanyl]amino]acetyl]amino]phenyl]ethynyl]benzamide
CID 87103030
N-[1-(2-bicyclo[2.2.1]heptanylamino)-3-hydroxy-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 3345388
4-[4-(2-aminoethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698253
N-(2-bicyclo[2.2.1]heptanyl)-4-(bromomethyl)benzamide
CID 102851737

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide?
The IUPAC name of N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide (CID 89279585) is N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide?
The canonical SMILES for N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide is N[C@@H](O)[C@H](NC(=O)c1ccc(-c2ccc(CN[C@@H]3C[C@H]4CC[C@@H]3C4)cc2)cc1)C(=O)NO.
What is the InChIKey of N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide?
The InChIKey is MLPJRLCQHOPCIS-MCBQPRCJSA-N. The full InChI is InChI=1S/C24H30N4O4/c25-22(29)21(24(31)28-32)27-23(30)18-9-7-17(8-10-18)16-4-1-14(2-5-16)13-26-20-12-15-3-6-19(20)11-15/h1-2,4-5,7-10,15,19-22,26,29,32H,3,6,11-13,25H2,(H,27,30)(H,28,31)/t15-,19+,20+,21-,22-/m0/s1.
What are the key properties of N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide?
N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide has a molecular weight of 438.53 g/mol, XLogP of 1.51, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-amino-1-hydroxy-3-(hydroxyamino)-3-oxopropan-2-yl]-4-[4-[[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 89279585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).