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651324-08-2 molecular structure
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ethyl (3R,4R,5S)-5-[bis(prop-2-en-1-yl)amino]-4-(N-tert-butylacetamido)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate hydrochloride

ChemBase ID: 291244
Molecular Formular: C26H45ClN2O4
Molecular Mass: 485.0995
Monoisotopic Mass: 484.30678561
SMILES and InChIs

SMILES:
CCC(O[C@@H]1C=C(C(=O)OCC)C[C@H](N(CC=C)CC=C)[C@H]1N(C(C)(C)C)C(=O)C)CC.Cl
Canonical SMILES:
C=CCN([C@H]1CC(=C[C@H]([C@@H]1N(C(C)(C)C)C(=O)C)OC(CC)CC)C(=O)OCC)CC=C.Cl
InChI:
InChI=1S/C26H44N2O4.ClH/c1-10-15-27(16-11-2)22-17-20(25(30)31-14-5)18-23(32-21(12-3)13-4)24(22)28(19(6)29)26(7,8)9;/h10-11,18,21-24H,1-2,12-17H2,3-9H3;1H/t22-,23+,24+;/m0./s1
InChIKey:
PUBKCMTVXFIUCX-BAUONJEJSA-N

Cite this record

CBID:291244 http://www.chembase.cn/molecule-291244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (3R,4R,5S)-5-[bis(prop-2-en-1-yl)amino]-4-(N-tert-butylacetamido)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate hydrochloride
IUPAC Traditional name
ethyl (3R,4R,5S)-5-[bis(prop-2-en-1-yl)amino]-4-(N-tert-butylacetamido)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylate hydrochloride
Synonyms
(3R,4R,5S)-Ethyl 4-(N-(tert-butyl)acetamido)-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate hydrochloride
CAS Number
651324-08-2
MDL Number
MFCD09032929
PubChem SID
180676775
PubChem CID
45358293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
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Data Source Data ID
PubChem 45358293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6390445  LogD (pH = 7.4) 4.310755 
Log P 4.7183623  Molar Refractivity 131.3004 cm3
Polarizability 51.35492 Å3 Polar Surface Area 59.08 Å2
Rotatable Bonds 14  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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