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164266028 molecular structure
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(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-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]butanamide

ChemBase ID: 210118
Molecular Formular: C28H32N4O4
Molecular Mass: 488.57808
Monoisotopic Mass: 488.24235552
SMILES and InChIs

SMILES:
[C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCCc1ccc(cc1)OC)C(C)C)CCc1c2[nH]c2c1cccc2)C
Canonical SMILES:
COc1ccc(cc1)CCNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
InChI:
InChI=1S/C28H32N4O4/c1-17(2)23(25(33)29-15-13-18-9-11-19(36-4)12-10-18)32-26(34)28(3)24-21(14-16-31(28)27(32)35)20-7-5-6-8-22(20)30-24/h5-12,17,23,30H,13-16H2,1-4H3,(H,29,33)/t23-,28-/m0/s1
InChIKey:
JMLWAZOEJXZZRV-FIPFOOKPSA-N

Cite this record

CBID:210118 http://www.chembase.cn/molecule-210118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-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]butanamide
IUPAC Traditional name
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-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]butanamide
PubChem SID
164266028
PubChem CID
16403130

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403130 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.82002  H Acceptors
H Donor LogD (pH = 5.5) 3.6314178 
LogD (pH = 7.4) 3.6314178  Log P 3.6314178 
Molar Refractivity 136.3081 cm3 Polarizability 53.741123 Å3
Polar Surface Area 94.74 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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