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164266204 molecular structure
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(2S)-N-benzyl-N,4-dimethyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide

ChemBase ID: 210294
Molecular Formular: C28H32N4O3
Molecular Mass: 472.57868
Monoisotopic Mass: 472.2474409
SMILES and InChIs

SMILES:
N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N(Cc1ccccc1)C)CC(C)C
Canonical SMILES:
CC(C[C@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(=O)N(Cc1ccccc1)C)C
InChI:
InChI=1S/C28H32N4O3/c1-18(2)16-23(25(33)30(4)17-19-10-6-5-7-11-19)32-26(34)28(3)24-21(14-15-31(28)27(32)35)20-12-8-9-13-22(20)29-24/h5-13,18,23,29H,14-17H2,1-4H3/t23-,28-/m0/s1
InChIKey:
SZBMAHJQIANFKW-FIPFOOKPSA-N

Cite this record

CBID:210294 http://www.chembase.cn/molecule-210294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-benzyl-N,4-dimethyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
IUPAC Traditional name
(2S)-N-benzyl-N,4-dimethyl-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]pentanamide
PubChem SID
164266204
PubChem CID
16403221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.993298  H Acceptors
H Donor LogD (pH = 5.5) 4.0907187 
LogD (pH = 7.4) 4.0907187  Log P 4.0907187 
Molar Refractivity 134.6646 cm3 Polarizability 53.06831 Å3
Polar Surface Area 76.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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PATENTS

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