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(1'S,2'S,8S,11R)-11-(2'-(((1,1-Dimethylethoxy)carbonyl)amino)-1'-hydroxy-3'-phenylprop-1'-yl)-8-(1-methylethyl)-6,9,12-triaza-1-oxa-7,10-dioxo(13)metacyclophane

HCID 461291
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Basic information

CAS
180968-40-5
Standard SMILES
CC(C)[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)NCc2cccc(c2)OCCCCNC1=O
InChIKey
KECRHHMVDCUMCW-YVHASNINSA-N
Molecular formula
C32H46N4O6
Average molar mass
582.7 g/mol
Monoisotopic mass
582.3417352

Names & identifiers

Preferred name
(1'S,2'S,8S,11R)-11-(2'-(((1,1-Dimethylethoxy)carbonyl)amino)-1'-hydroxy-3'-phenylprop-1'-yl)-8-(1-methylethyl)-6,9,12-triaza-1-oxa-7,10-dioxo(13)metacyclophane
IUPAC
tert-butyl N-[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate

Names & synonyms

180968-40-5(1'S,2'S,8S,11R)-11-(2'-(((1,1-Dimethylethoxy)carbonyl)amino)-1'-hydroxy-3'-phenylprop-1'-yl)-8-(1-methylethyl)-6,9,12-triaza-1-oxa-7,10-dioxo(13)metacyclophaneTert-butyl N-[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]carbamate(1'S,2'S,8S,11R)-11-[2'-[[(1,1-Dimethylethoxy)carbonyl]amino]-1'-hydroxy-3'-phenylprop-1'-yl]-8-(1-methylethyl)-6,9,12-triaza-1-oxa-7,10-dioxo[13]metacyclophane1OH-2BocNH-3PhPr [13]Metacyclophane deriv.CHEMBL419571DTXSID50171052tert-Butyl {(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-(propan-2-yl)-2-oxa-7,10,13-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl}carbamatetert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-2-[(4R,7S)-7-isopropyl-5,8-dioxo-14-oxa-3,6,9-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-4-yl]ethyl]carbamate

Database identifiers

CAS
180968-40-5
PubChem CID
461291
DTXSID
DTXSID50171052
ChEMBL
CHEMBL419571

Properties

Computed structural properties

XLogP
4.5
Topological polar surface area
138 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
7
Rotatable bonds
8
Heavy atoms
42
Formal charge
0
Complexity
856

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