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

C24H30N4O5 — CID 87199946

IUPAC4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCC(=O)N[C@H]1CCN(Cc2ccc(-c3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)C1
InChIInChI=1S/C24H30N4O5/c1-15(29)22(24(32)27-33)26-23(31)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-28-12-11-21(14-28)25-16(2)30/h3-10,15,21-22,29,33H,11-14H2,1-2H3,(H,25,30)(H,26,31)(H,27,32)/t15-,21+,22+/m1/s1
InChIKeyHGZJFXCZRIYIBP-YDFBLROQSA-N
MW454.53 g/mol
LogP1.05
Rot. Bonds8

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

4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (PubChem CID 87199946) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
PubChem CID87199946
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
SMILESCC(=O)N[C@H]1CCN(Cc2ccc(-c3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)C1
InChIInChI=1S/C24H30N4O5/c1-15(29)22(24(32)27-33)26-23(31)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-28-12-11-21(14-28)25-16(2)30/h3-10,15,21-22,29,33H,11-14H2,1-2H3,(H,25,30)(H,26,31)(H,27,32)/t15-,21+,22+/m1/s1
InChIKeyHGZJFXCZRIYIBP-YDFBLROQSA-N
XLogP1.05
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[2-[4-[[2-[(3S)-3-acetamidopyrrolidin-1-yl]acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 157410743
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]benzamide
CID 91504815
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
4-[4-(ethylaminomethyl)phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 87199911
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide
CID 59417117
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]phenyl]benzamide
CID 87199573
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[5-[4-(morpholin-4-ylmethyl)phenyl]-1,3-oxazol-2-yl]benzamide
CID 59417053
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(1,4-oxazepan-4-ylmethyl)phenyl]benzamide
CID 89047977
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-[1-[[4-(3,5-dimethylphenyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 134803652
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzamide;methane
CID 159107919
N-[1-[[4-[5-(methylsulfonylmethyl)-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 170508722

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide (CID 87199946) is 4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is CC(=O)N[C@H]1CCN(Cc2ccc(-c3ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc3)cc2)C1.
What is the InChIKey of 4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
The InChIKey is HGZJFXCZRIYIBP-YDFBLROQSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-15(29)22(24(32)27-33)26-23(31)20-9-7-19(8-10-20)18-5-3-17(4-6-18)13-28-12-11-21(14-28)25-16(2)30/h3-10,15,21-22,29,33H,11-14H2,1-2H3,(H,25,30)(H,26,31)(H,27,32)/t15-,21+,22+/m1/s1.
What are the key properties of 4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide?
4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 1.05, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-3-acetamidopyrrolidin-1-yl]methyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 87199946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).