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

HCID 463276
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
162540-97-8
Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1O)NC(=O)OC(C)(C)C
InChIKey
WAQDMMDIFOJGCP-IHBRBHLJSA-N
Molecular formula
C30H45N3O7
Average molar mass
559.7 g/mol
Monoisotopic mass
559.32575078

Names & identifiers

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

Names & synonyms

162540-97-812-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((2-hydroxyphenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-DTXSID40167404(1S-(1R,2S(2S,3R)))-(3-((3-(((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-(2-hydroxyphenyl)butyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamic Acid, 1,1-Dimethylethyl ester12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-[(2-hydroxyphenyl)methyl]-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, [3S-(3R*,4S*,8S*,9R*)]-RefChem:236423DTXCID1089895[1S-[1R*,2S*(2S*,3R*)]]-[3-[[3-[[(1,1-Dimethylethoxy)-carbonyl]amino]-2-hydroxy-4-(2-hydroxyphenyl)butyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic Acid, 1,1-Dimethylethyl esterBDBM669CHEMBL59816tert-Butyl [(2S,3R)-4-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-(2-hydroxyphenyl)butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamatetert-butyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-(2-hydroxyphenyl)butyl]amino]-2-hydroxy-propyl]carbamate
Show more names
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4-(2-hydroxyphenyl)butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate

Database identifiers

CAS
162540-97-8
PubChem CID
463276
DTXSID
DTXSID40167404
ChEMBL
CHEMBL59816

Properties

Computed structural properties

XLogP
3.7
Topological polar surface area
149 Ų
Hydrogen bond donors
6
Hydrogen bond acceptors
8
Rotatable bonds
16
Heavy atoms
40
Formal charge
0
Complexity
761

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Compound notes

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