N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide

C30H37N3O4 — CID 58343260

IUPACN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide
SMILESCC1CCCC(CCC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@@H](CN)C(=O)CO)cc3)cc2)C1C
InChIInChI=1S/C30H37N3O4/c1-20-4-3-5-24(21(20)2)14-17-29(36)32-26-15-10-23(11-16-26)7-6-22-8-12-25(13-9-22)30(37)33-27(18-31)28(35)19-34/h8-13,15-16,20-21,24,27,34H,3-5,14,17-19,31H2,1-2H3,(H,32,36)(H,33,37)/t20?,21?,24?,27-/m0/s1
InChIKeyDPVXPPNZFKVBQM-KNSJPHFTSA-N
MW503.64 g/mol
LogP3.50
Rot. Bonds9

About N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide (PubChem CID 58343260) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide
PubChem CID58343260
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide
SMILESCC1CCCC(CCC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@@H](CN)C(=O)CO)cc3)cc2)C1C
InChIInChI=1S/C30H37N3O4/c1-20-4-3-5-24(21(20)2)14-17-29(36)32-26-15-10-23(11-16-26)7-6-22-8-12-25(13-9-22)30(37)33-27(18-31)28(35)19-34/h8-13,15-16,20-21,24,27,34H,3-5,14,17-19,31H2,1-2H3,(H,32,36)(H,33,37)/t20?,21?,24?,27-/m0/s1
InChIKeyDPVXPPNZFKVBQM-KNSJPHFTSA-N
XLogP3.50
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[4-(3-cyclopropylpropanoylamino)phenyl]buta-1,3-diynyl]benzamide
CID 58342517
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-[4-(heptanoylamino)phenyl]ethynyl]benzamide
CID 58343206
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide
CID 58343339
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cyclobutylethyl)phenyl]ethynyl]benzamide
CID 58343184
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58343402
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 58343029
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(2-cycloheptylethyl)phenyl]ethynyl]benzamide
CID 58343305
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
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-[(2,3-dimethylcyclohexyl)amino]acetyl]amino]phenyl]benzamide
CID 87199619
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[2-[(2,4-difluorophenyl)methylamino]acetyl]amino]phenyl]ethynyl]benzamide
CID 58342943
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide (CID 58343260) is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide is CC1CCCC(CCC(=O)Nc2ccc(C#Cc3ccc(C(=O)N[C@@H](CN)C(=O)CO)cc3)cc2)C1C.
What is the InChIKey of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide?
The InChIKey is DPVXPPNZFKVBQM-KNSJPHFTSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-20-4-3-5-24(21(20)2)14-17-29(36)32-26-15-10-23(11-16-26)7-6-22-8-12-25(13-9-22)30(37)33-27(18-31)28(35)19-34/h8-13,15-16,20-21,24,27,34H,3-5,14,17-19,31H2,1-2H3,(H,32,36)(H,33,37)/t20?,21?,24?,27-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide?
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide has a molecular weight of 503.64 g/mol, XLogP of 3.50, 9 rotatable bonds, 4 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-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide is sourced from PubChem (CID 58343260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).