HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
Huagongshe Open Program:[email protected]AI access: llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.7.8
  1. Home
  2. /Compound

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

HCID 463288
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
162541-08-4
Standard SMILES
CN1CCN(CCOc2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](O)CNC[C@@H](O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)cc2)C1=O
InChIKey
KQBXKNMHEJHPCA-SYQUUIDJSA-N
Molecular formula
C36H55N5O8
Average molar mass
685.8 g/mol
Monoisotopic mass
685.40506373

Names & identifiers

Preferred name
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-((4-(2-(3-methyl-2-oxo-1-imidazolidinyl)ethoxy)phenyl)methyl)-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-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate

Names & synonyms

162541-08-412-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-((4-(2-(3-methyl-2-oxo-1-imidazolidinyl)ethoxy)phenyl)methyl)-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-DTXSID60167406(1S-(1R,2S(2S,3R)))-(3-((3-(((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-(4-(2-(3-methyl-2-oxo-1-imidazolidinyl)ethoxy)phenyl)butyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamic Acid, 1,1-Dimethylethyl ester12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-[[4-[2-(3-methyl-2-oxo-1-imidazolidinyl)ethoxy]phenyl]methyl]-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, [3S-(3R*,4S*,8S*,9R*)]-RefChem:236419DTXCID1089897BDBM681CHEMBL292653tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4-{4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl}butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate[1S-[1R*,2S*(2S*,3R*)]]-[3-[[3-[[(1,1-Dimethylethoxy)-carbonyl]amino]-2-hydroxy-4-[4-[2-(3-methyl-2-oxo-1-imidazolidinyl)ethoxy]phenyl]butyl]amino]-2-[1S-[1R*,2S*(2S*,3R*)]]-[3-[[3-[[(1,1-Dimethylethoxy)-carbonyl]amino]-2-hydroxy-4-[4-[2-(3-methyl-2-oxo-1-imidazolidinyl)ethoxy]phenyl]butyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic Acid, 1,1-Dimethylethyl ester
Show more names
tert-Butyl [(2S,3R)-4-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-{4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]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-[2-(3-methyl-2-oxo-imidazolidin-1-yl)ethoxy]phenyl]butyl]amino]-2-hydroxy-propyl]carbamate

Database identifiers

CAS
162541-08-4
PubChem CID
463288
DTXSID
DTXSID60167406
ChEMBL
CHEMBL292653
Nikkaji
J745.582H

Properties

Computed structural properties

XLogP
3.3
Topological polar surface area
162 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
9
Rotatable bonds
20
Heavy atoms
49
Formal charge
0
Complexity
1,020

Related reactions

0 records
New reaction record

No reaction records under the current filter.

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes