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

C26H31N3O4 — CID 58343206

IUPACN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide
SMILESCCCCCCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)cc1
InChIInChI=1S/C26H31N3O4/c1-2-3-4-5-6-25(32)28-22-15-11-20(12-16-22)8-7-19-9-13-21(14-10-19)26(33)29-23(17-27)24(31)18-30/h9-16,23,30H,2-6,17-18,27H2,1H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyVANNITAKAIALFN-QHCPKHFHSA-N
MW449.55 g/mol
LogP2.61
Rot. Bonds11

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

N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide (PubChem CID 58343206) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide
PubChem CID58343206
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide
SMILESCCCCCCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)cc1
InChIInChI=1S/C26H31N3O4/c1-2-3-4-5-6-25(32)28-22-15-11-20(12-16-22)8-7-19-9-13-21(14-10-19)26(33)29-23(17-27)24(31)18-30/h9-16,23,30H,2-6,17-18,27H2,1H3,(H,28,32)(H,29,33)/t23-/m0/s1
InChIKeyVANNITAKAIALFN-QHCPKHFHSA-N
XLogP2.61
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(5-methoxypentanoylamino)phenyl]ethynyl]benzamide
CID 58343339
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
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-[3-(2,3-dimethylcyclohexyl)propanoylamino]phenyl]ethynyl]benzamide
CID 58343260
(2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid
CID 139811762
N-[4-[2-[3,5-bis[2-[4-(decanoylamino)phenyl]ethynyl]phenyl]ethynyl]phenyl]decanamide
CID 132538113
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-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[2-[4-(propanoylamino)phenyl]ethynyl]benzamide
CID 58343351
N-[4-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829
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-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide?
The IUPAC name of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide (CID 58343206) is N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide?
The canonical SMILES for N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide is CCCCCCC(=O)Nc1ccc(C#Cc2ccc(C(=O)N[C@@H](CN)C(=O)CO)cc2)cc1.
What is the InChIKey of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide?
The InChIKey is VANNITAKAIALFN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-2-3-4-5-6-25(32)28-22-15-11-20(12-16-22)8-7-19-9-13-21(14-10-19)26(33)29-23(17-27)24(31)18-30/h9-16,23,30H,2-6,17-18,27H2,1H3,(H,28,32)(H,29,33)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide?
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide has a molecular weight of 449.55 g/mol, XLogP of 2.61, 11 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-(heptanoylamino)phenyl]ethynyl]benzamide is sourced from PubChem (CID 58343206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).