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148927-60-0 molecular structure
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(2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-({[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}methyl)bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide

ChemBase ID: 127989
Molecular Formular: C26H42N4O5S2
Molecular Mass: 554.76548
Monoisotopic Mass: 554.25966246
SMILES and InChIs

SMILES:
CC1(C)[C@@]2(CS(=O)(=O)N3CCN(c4ccccc4C)CC3)CC[C@@H]1C[C@@H]2NC(=O)[C@H](CCS(=O)(=O)C)N
Canonical SMILES:
O=C([C@H](CCS(=O)(=O)C)N)N[C@H]1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccccc1C)(C)C
InChI:
InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1
InChIKey:
MWIASLNTAGRGGA-ZJPWWDJASA-N

Cite this record

CBID:127989 http://www.chembase.cn/molecule-127989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-({[4-(2-methylphenyl)piperazin-1-yl]sulfonyl}methyl)bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide
IUPAC Traditional name
(2S)-2-amino-N-[(1S,2S,4R)-7,7-dimethyl-1-{[4-(2-methylphenyl)piperazin-1-ylsulfonyl]methyl}bicyclo[2.2.1]heptan-2-yl]-4-methanesulfonylbutanamide
Synonyms
L-368,899
CAS Number
148927-60-0
PubChem SID
162222305
PubChem CID
9872389
132857
Wikipedia Title
L-368,899

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.921848  H Acceptors
H Donor LogD (pH = 5.5) -1.7755988 
LogD (pH = 7.4) -0.1306271  Log P 0.28266034 
Molar Refractivity 145.9543 cm3 Polarizability 58.2996 Å3
Polar Surface Area 129.88 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

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