N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide

C22H21N3O3 — CID 58343432

IUPACN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide
SMILESNCc1cccc(C#CC#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)c1
InChIInChI=1S/C22H21N3O3/c23-13-18-7-3-6-17(12-18)5-2-1-4-16-8-10-19(11-9-16)22(28)25-20(14-24)21(27)15-26/h3,6-12,20,26H,13-15,23-24H2,(H,25,28)/t20-/m0/s1
InChIKeyVNTUDWQSUFASNA-FQEVSTJZSA-N
MW375.43 g/mol
LogP0.17
Rot. Bonds6

About N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide (PubChem CID 58343432) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide
PubChem CID58343432
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide
SMILESNCc1cccc(C#CC#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)c1
InChIInChI=1S/C22H21N3O3/c23-13-18-7-3-6-17(12-18)5-2-1-4-16-8-10-19(11-9-16)22(28)25-20(14-24)21(27)15-26/h3,6-12,20,26H,13-15,23-24H2,(H,25,28)/t20-/m0/s1
InChIKeyVNTUDWQSUFASNA-FQEVSTJZSA-N
XLogP0.17
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.17
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-[3-(3-amino-2-oxopropyl)phenyl]buta-1,3-diynyl]benzamide
CID 58343298
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[3-(2-oxobutyl)phenyl]ethynyl]benzamide
CID 58342473
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 58343416
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-[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-(2-cyclobutylethyl)phenyl]ethynyl]benzamide
CID 58343184
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(butanoylamino)phenyl]ethynyl]benzamide
CID 58343141
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[3-(methanesulfonamido)phenyl]buta-1,3-diynyl]benzamide
CID 59626777
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-(2-cycloheptylethyl)phenyl]ethynyl]benzamide
CID 58343305
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-(4-aminophenyl)buta-1,3-diynyl]benzamide
CID 59698091
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzamide
CID 58343029

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide?
The IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide (CID 58343432) is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide is NCc1cccc(C#CC#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)c1.
What is the InChIKey of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide?
The InChIKey is VNTUDWQSUFASNA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O3/c23-13-18-7-3-6-17(12-18)5-2-1-4-16-8-10-19(11-9-16)22(28)25-20(14-24)21(27)15-26/h3,6-12,20,26H,13-15,23-24H2,(H,25,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide?
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide has a molecular weight of 375.43 g/mol, XLogP of 0.17, 6 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-[4-[3-(aminomethyl)phenyl]buta-1,3-diynyl]benzamide is sourced from PubChem (CID 58343432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).