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(2S)-2-{2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamido}-4-methylpentanamide
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ChemBase ID:
322309
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Molecular Formular:
C22H31N3O5
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Molecular Mass:
417.49864
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Monoisotopic Mass:
417.22637111
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SMILES and InChIs
SMILES:
C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N[C@H](C(=O)N)CC(C)C)c1ccccc1
Canonical SMILES:
COCCCN1C(=O)CC(C1=O)(CC(=O)N[C@H](C(=O)N)CC(C)C)c1ccccc1
InChI:
InChI=1S/C22H31N3O5/c1-15(2)12-17(20(23)28)24-18(26)13-22(16-8-5-4-6-9-16)14-19(27)25(21(22)29)10-7-11-30-3/h4-6,8-9,15,17H,7,10-14H2,1-3H3,(H2,23,28)(H,24,26)/t17-,22?/m0/s1
InChIKey:
KYUBKFFLEDEWBP-LBOXEOMUSA-N
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Cite this record
CBID:322309 http://www.chembase.cn/molecule-322309.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamido}-4-methylpentanamide
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IUPAC Traditional name
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(2S)-2-{2-[1-(3-methoxypropyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetamido}-4-methylpentanamide
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Synonyms
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N~2~-{[1-(3-methoxypropyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]acetyl}-L-leucinamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.638724
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.5109687
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LogD (pH = 7.4)
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0.51096654
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Log P
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0.51096874
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Molar Refractivity
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111.3171 cm3
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Polarizability
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43.4953 Å3
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Polar Surface Area
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118.8 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.39
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LOG S
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-3.39
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Polar Surface Area
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118.8 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent