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[(S)-((S)-1-{(5R,8S)-10,10-Dimethyl-8-[(1R,2S)-1-(pyrrolidine-1-sulfonylaminocarbonyl)-2-vinyl-cyclopropylcarbamoyl]-7-aza-dispiro[3.0.4.1]decane-7-carbonyl}-2,2-dimethyl-propylcarbamoyl)-(1-methyl-cyclohexyl)-methyl]-carbamic acid tert-butyl ester

HCID 59533192
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Basic information

Standard SMILES
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1(C)CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey
SBFKYWQACPUYOW-AHUXVUCJSA-N
Molecular formula
C42H68N6O8S
Average molar mass
817.1 g/mol

Names & identifiers

Preferred name
[(S)-((S)-1-{(5R,8S)-10,10-Dimethyl-8-[(1R,2S)-1-(pyrrolidine-1-sulfonylaminocarbonyl)-2-vinyl-cyclopropylcarbamoyl]-7-aza-dispiro[3.0.4.1]decane-7-carbonyl}-2,2-dimethyl-propylcarbamoyl)-(1-methyl-cyclohexyl)-methyl]-carbamic acid tert-butyl ester
IUPAC
tert-butyl N-[(1S)-2-[[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamate

Names & synonyms

SCHEMBL583926SBFKYWQACPUYOW-AHUXVUCJSA-N[(S)-((S)-1-{(5R,8S)-10,10-Dimethyl-8-[(1R,2S)-1-(pyrrolidine-1-sulfonylaminocarbonyl)-2-vinyl-cyclopropylcarbamoyl]-7-aza-dispiro[3.0.4.1]decane-7-carbonyl}-2,2-dimethyl-propylcarbamoyl)-(1-methyl-cyclohexyl)-methyl]-carbamic acid tert-butyl ester

Database identifiers

PubChem CID
59533192

Properties

Computed structural properties

XLogP
6.7
Topological polar surface area
192 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
9
Rotatable bonds
14
Heavy atoms
57
Formal charge
0
Complexity
1,760

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Related reactions

10 records
New reaction record
HRID 77257 reaction equation
HRID 77257As productuspto-grants-2014_09
HRID 77258 reaction equation
HRID 77258As reactantuspto-grants-2014_09
HRID 1471313 reaction equation
HRID 1471313As productuspto-grants-2015_04
HRID 1471314 reaction equation
HRID 1471314As reactantuspto-grants-2015_04
HRID 1502198 reaction equation
HRID 1502198As productuspto-grants-2015_12
HRID 1502199 reaction equation
HRID 1502199As reactantuspto-grants-2015_12
HRID 1893092 reaction equation
HRID 1893092As productuspto-grants-2013_08
HRID 1893093 reaction equation
HRID 1893093As reactantuspto-grants-2013_08
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Compound notes

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