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methyl N-[(1S)-1-[[(1R,3S,4S)-3-hydroxy-4-[[(2S)-2-[3-[[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]methyl]-2-oxo-imidazolidin-1-yl]-3,3-dimethyl-butanoyl]amino]-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate

HCID 11228293
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Basic information

CAS
854755-48-9
Standard SMILES
COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey
NMNZCBCNNBOZGJ-MTXKAQRHSA-N
Molecular formula
C49H65N7O7
Average molar mass
864.1 g/mol
Monoisotopic mass
863.49454744

Names & identifiers

Preferred name
methyl N-[(1S)-1-[[(1R,3S,4S)-3-hydroxy-4-[[(2S)-2-[3-[[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]methyl]-2-oxo-imidazolidin-1-yl]-3,3-dimethyl-butanoyl]amino]-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
IUPAC
methyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
English name
A 790742
Molecular formula
C49H65N7O7
Molecular weight
864.08

Names & synonyms

A-790742CHEMBL470508methyl N-[(1S)-1-[[(1R,3S,4S)-3-hydroxy-4-[[(2S)-2-[3-[[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]methyl]-2-oxo-imidazolidin-1-yl]-3,3-dimethyl-butanoyl]amino]-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate854755-48-9SCHEMBL30601604NMNZCBCNNBOZGJ-MTXKAQRHSA-NBDBM50267295Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-5-((S)-2-(3-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)methyl)-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanamido)-6-phenyl-1-(4-(pyridin-2-yl)phenyl)hexan-2-ylamino)-3,3-dimethyl-1-oxobutan-2-ylcarbamatemethyl N-[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-2-[3-[[6-(2-hydroxypropan-2-yl)pyridin-2-yl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamatemethyl(1S)-1-[({(1r,3s,4s)-3-hydroxy-4-{[(2s)-2-(3-{[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]methyl}-2-oxo-1-imidazolidinyl)-3,3-dimethylbutanoyl]amino}-5-phenyl-1-[4-(2-pyridinyl)benzyl]pentyl}amino)carbonyl]-2,2-dimethylpropylcarbamateA 790742Carbamic acid, N-[(1S)-1-[[[(1R,3S,4S)-3-hydroxy-4-[[(2S)-2-[3-[[6-(1-hydroxy-1-methylethyl)-2-pyridinyl]methyl]-2-oxo-1-imidazolidinyl]-3,3-dimethyl-1-oxobutyl]amino]-5-phenyl-1-[[4-(2-pyridinyl)phenyl]methyl]pentyl]amino]carbonyl]-2,2-dimethylpropyl]-, methyl ester

Database identifiers

CAS
854755-48-9
PubChem CID
11228293
ChEMBL
CHEMBL470508

Properties

Computed structural propertiesFilling in

XLogP
6
Topological polar surface area
186 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
9
Rotatable bonds
20
Heavy atoms
63
Formal charge
0
Complexity
1,480

Physicochemical properties

Boiling point
1060.5 · 1060.5±65.0 °C(Predicted)
Density
1.196 · 1.196±0.06 g/cm3(Predicted)
pka
11.13 · 11.13±0.46(Predicted)

Related reactions

1 records
New reaction record
HRID 1174408 reaction equation
HRID 1174408As reactantuspto-grants-2010_11

Compound notes

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