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

C20H27N3O4 — CID 89047887

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(C#CC2CCC(O)CC2)cc1)C(=O)NO
InChIInChI=1S/C20H27N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)15-9-5-13(6-10-15)3-4-14-7-11-16(24)12-8-14/h5-6,9-10,14,16-17,24,27H,7-8,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t14?,16?,17-/m1/s1
InChIKeyBHKJCJAQKZLXKT-BDVYOWHSSA-N
MW373.45 g/mol
LogP0.93
Rot. Bonds4

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

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide (PubChem CID 89047887) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide
PubChem CID89047887
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide
SMILESCC(C)(N)[C@H](NC(=O)c1ccc(C#CC2CCC(O)CC2)cc1)C(=O)NO
InChIInChI=1S/C20H27N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)15-9-5-13(6-10-15)3-4-14-7-11-16(24)12-8-14/h5-6,9-10,14,16-17,24,27H,7-8,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t14?,16?,17-/m1/s1
InChIKeyBHKJCJAQKZLXKT-BDVYOWHSSA-N
XLogP0.93
TPSA124.68 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.93
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

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzamide
CID 71465574
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzamide;methyl (2S)-3-amino-2-[[4-[4-[(3R,4S)-3,4-dihydroxycyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 160762777
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-(1-formylazetidin-3-yl)buta-1,3-diynyl]benzamide
CID 86296740
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(5,6-dihydroxy-5-methylhexa-1,3-diynyl)benzamide
CID 118161217
N-[3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[5-(aminomethyl)thiophen-2-yl]ethynyl]benzamide
CID 163415499
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(ethoxymethyl)phenyl]ethynyl]benzamide
CID 59417008
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-(4-thiophen-2-ylbuta-1,3-diynyl)benzamide
CID 59417071
N-[1-(hydroxyamino)-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]-4-[4-(3-hydroxycyclobutyl)buta-1,3-diynyl]benzamide
CID 118659589
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzamide;hydroxylamine;methyl (2S)-3-amino-2-[[4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 161211945
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide;N-[(2S)-1-(hydroxyamino)-3-methyl-3-(methylamino)-1-oxobutan-2-yl]-4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzamide
CID 158495577
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethynyl]benzamide
CID 59417412

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide (CID 89047887) is N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide is CC(C)(N)[C@H](NC(=O)c1ccc(C#CC2CCC(O)CC2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide?
The InChIKey is BHKJCJAQKZLXKT-BDVYOWHSSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-20(2,21)17(19(26)23-27)22-18(25)15-9-5-13(6-10-15)3-4-14-7-11-16(24)12-8-14/h5-6,9-10,14,16-17,24,27H,7-8,11-12,21H2,1-2H3,(H,22,25)(H,23,26)/t14?,16?,17-/m1/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide has a molecular weight of 373.45 g/mol, XLogP of 0.93, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-(4-hydroxycyclohexyl)ethynyl]benzamide is sourced from PubChem (CID 89047887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).