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12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-((4-(3-(3-oxo-4-morpholinyl)propoxy)phenyl)methyl)-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-

HCID 463299
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
175233-85-9
Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCCCN2CCOCC2=O)cc1)NC(=O)OC(C)(C)C
InChIKey
SJLKQIOVIJCRQA-GASGPIRDSA-N
Molecular formula
C37H56N4O9
Average molar mass
700.9 g/mol
Monoisotopic mass
700.40472938

Names & identifiers

Preferred name
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-((4-(3-(3-oxo-4-morpholinyl)propoxy)phenyl)methyl)-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
IUPAC
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate

Names & synonyms

175233-85-912-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-((4-(3-(3-oxo-4-morpholinyl)propoxy)phenyl)methyl)-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-DTXSID3016995712-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-[[4-[3-(3-oxo-4-morpholinyl)propoxy]phenyl]methyl]-9-(phenylmethyl)-, 1,1-dimethylethyl ester, [3S-(3R*,4S*,8S*,9R*)]-RefChem:236414DTXCID1092448BDBM693CHEMBL293727tert-Butyl [(2S,3R)-4-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-{4-[3-(3-oxomorpholin-4-yl)propoxy]phenyl}butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamatetert-butyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-[4-[3-(3-oxomorpholin-4-yl)propoxy]phenyl]butyl]amino]-2-hydroxy-propyl]carbamatetert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4-{4-[3-(3-oxomorpholin-4-yl)propoxy]phenyl}butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

Database identifiers

CAS
175233-85-9
PubChem CID
463299
DTXSID
DTXSID30169957
ChEMBL
CHEMBL293727

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
168 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
10
Rotatable bonds
21
Heavy atoms
50
Formal charge
0
Complexity
1,020

Related reactions

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Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes