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164265948 molecular structure
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(2S)-3-hydroxy-2-[(2S)-4-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]pentanamido]butanoic acid

ChemBase ID: 210038
Molecular Formular: C24H30N4O6
Molecular Mass: 470.5182
Monoisotopic Mass: 470.2165347
SMILES and InChIs

SMILES:
N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)[C@H](C(=O)N[C@H](C(=O)O)C(O)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[C@H](C(=O)O)C(O)C)C
InChI:
InChI=1S/C24H30N4O6/c1-12(2)11-17(20(30)26-18(13(3)29)21(31)32)28-22(33)24(4)19-15(9-10-27(24)23(28)34)14-7-5-6-8-16(14)25-19/h5-8,12-13,17-18,25,29H,9-11H2,1-4H3,(H,26,30)(H,31,32)/t13?,17-,18-,24-/m0/s1
InChIKey:
FRPIPAYRUDMHAV-YWYPJXBOSA-N

Cite this record

CBID:210038 http://www.chembase.cn/molecule-210038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-hydroxy-2-[(2S)-4-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]pentanamido]butanoic acid
IUPAC Traditional name
(2S)-3-hydroxy-2-[(2S)-4-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]pentanamido]butanoic acid
PubChem SID
164265948
PubChem CID
16403081

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403081 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5891557  H Acceptors
H Donor LogD (pH = 5.5) -0.34683472 
LogD (pH = 7.4) -1.7878124  Log P 1.5589824 
Molar Refractivity 121.6963 cm3 Polarizability 48.340275 Å3
Polar Surface Area 143.04 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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