Home > Compound List > Compound details
164266041 molecular structure
click picture or here to close

(2S)-N-[(3-methoxyphenyl)methyl]-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: 210131
Molecular Formular: C27H30N4O4
Molecular Mass: 474.5515
Monoisotopic Mass: 474.22670546
SMILES and InChIs

SMILES:
[C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCc1cc(OC)ccc1)C(C)C)CCc1c2[nH]c2c1cccc2)C
Canonical SMILES:
COc1cccc(c1)CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C(C)C
InChI:
InChI=1S/C27H30N4O4/c1-16(2)22(24(32)28-15-17-8-7-9-18(14-17)35-4)31-25(33)27(3)23-20(12-13-30(27)26(31)34)19-10-5-6-11-21(19)29-23/h5-11,14,16,22,29H,12-13,15H2,1-4H3,(H,28,32)/t22-,27-/m0/s1
InChIKey:
UDAVUBVKKQOLBC-CUNXSJBXSA-N

Cite this record

CBID:210131 http://www.chembase.cn/molecule-210131.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-[(3-methoxyphenyl)methyl]-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-[(3-methoxyphenyl)methyl]-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
164266041
PubChem CID
16403136

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403136 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.741332  H Acceptors
H Donor LogD (pH = 5.5) 3.3427567 
LogD (pH = 7.4) 3.3427567  Log P 3.3427567 
Molar Refractivity 131.5531 cm3 Polarizability 51.89761 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

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle