N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide

C27H33N3O3 — CID 58343029

IUPACN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
SMILESCN(Cc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)cc1)C1CCCCC1
InChIInChI=1S/C27H33N3O3/c1-30(24-5-3-2-4-6-24)18-22-11-9-20(10-12-22)7-8-21-13-15-23(16-14-21)27(33)29-25(17-28)26(32)19-31/h9-16,24-25,31H,2-6,17-19,28H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyMHKXJWPDJBNNPC-VWLOTQADSA-N
MW447.58 g/mol
LogP2.47
Rot. Bonds8

About N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide (PubChem CID 58343029) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
PubChem CID58343029
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
SMILESCN(Cc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)cc1)C1CCCCC1
InChIInChI=1S/C27H33N3O3/c1-30(24-5-3-2-4-6-24)18-22-11-9-20(10-12-22)7-8-21-13-15-23(16-14-21)27(33)29-25(17-28)26(32)19-31/h9-16,24-25,31H,2-6,17-19,28H2,1H3,(H,29,33)/t25-/m0/s1
InChIKeyMHKXJWPDJBNNPC-VWLOTQADSA-N
XLogP2.47
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 59697796
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cycloheptylethyl)phenyl]ethynyl]benzamide
CID 58343305
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cyclobutylethyl)phenyl]ethynyl]benzamide
CID 58343184
4-[[cycloheptyl(methyl)amino]methyl]benzohydrazide
CID 63571457
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 58342566
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]propyl]phenyl]ethynyl]benzamide
CID 58342408
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide
CID 58343260
4-[4-[4-[2-(2-aminoethylamino)-2-oxoethyl]phenyl]buta-1,3-diynyl]-N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]benzamide
CID 58342712
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(butanoylamino)phenyl]ethynyl]benzamide
CID 58343141
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide
CID 58342473
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-[[2-[cyclopropyl(methyl)amino]acetyl]amino]phenyl]ethynyl]benzamide;methane
CID 157114033
2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413033

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide (CID 58343029) is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide is CN(Cc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)cc1)C1CCCCC1.
What is the InChIKey of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide?
The InChIKey is MHKXJWPDJBNNPC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-30(24-5-3-2-4-6-24)18-22-11-9-20(10-12-22)7-8-21-13-15-23(16-14-21)27(33)29-25(17-28)26(32)19-31/h9-16,24-25,31H,2-6,17-19,28H2,1H3,(H,29,33)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide?
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide has a molecular weight of 447.58 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58343029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).