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(S)-tert-Butyl 7-(((3S,5S)-1-(tert-butoxycarbonyl)-5-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-3-yl)amino)-3-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate

HCID 86705877
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Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

Standard SMILES
CC(C)(C)OC(=O)N1Cc2cc(N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)OC(C)(C)C)C3)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIKey
OVVLICRFWCYBCU-UVYFXRMZSA-N
Molecular formula
C45H57N5O6
Average molar mass
764 g/mol

Names & identifiers

Preferred name
(S)-tert-Butyl 7-(((3S,5S)-1-(tert-butoxycarbonyl)-5-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-3-yl)amino)-3-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
IUPAC
tert-butyl (3S)-7-[[(3S,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Names & synonyms

SCHEMBL18435268OVVLICRFWCYBCU-UVYFXRMZSA-N(S)-tert-Butyl 7-(((3S,5S)-1-(tert-butoxycarbonyl)-5-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyrrolidin-3-yl)amino)-3-(((R)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate

Database identifiers

PubChem CID
86705877

Properties

Computed structural propertiesFilling in

XLogP
7
Topological polar surface area
129 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
7
Rotatable bonds
10
Heavy atoms
56
Formal charge
0
Complexity
1,410

Related reactions

2 records
New reaction record
HRID 339242 reaction equation
HRID 339242As productuspto-grants-2014_11
HRID 339243 reaction equation
HRID 339243As reactantuspto-grants-2014_11

Compound notes

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