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

PubChem CID
463297
Structure
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(4-methoxybutoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-_small.png
Molecular Formula
Synonyms
  • 162540-58-1
  • 12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(4-methoxybutoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
  • DTXSID50167399
  • (1S-(1R,2S(2S,3R)))-(3-((3-(((1,1-Dimethylethoxy)-carbonyl)amino)-2-hydroxy-4-((4-(4-methoxybuttoxy)phenyl)butyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamic acid,1,1-dimethylethyl ester
  • 12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-[[4-(4-methoxybutoxy)phenyl]methyl]-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, [3S-(3R*,4S*,8S*,9R*)]-
Molecular Weight
645.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-01
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(4-methoxybutoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-[4-(4-methoxybutoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-1-phenylbutan-2-yl]carbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C35H55N3O8/c1-34(2,3)45-32(41)37-28(21-25-13-9-8-10-14-25)30(39)23-36-24-31(40)29(38-33(42)46-35(4,5)6)22-26-15-17-27(18-16-26)44-20-12-11-19-43-7/h8-10,13-18,28-31,36,39-40H,11-12,19-24H2,1-7H3,(H,37,41)(H,38,42)/t28-,29-,30+,31+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

VVYUNBWXGPXGBU-SYQUUIDJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCCCCOC)NC(=O)OC(C)(C)C)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C35H55N3O8
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

162540-58-1

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
645.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
22
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
645.39891572 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
645.39891572 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
148 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
46
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
848
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

7 Interactions and Pathways

7.1 Chemical-Target Interactions

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChemIDplus

9.2 ChEMBL Target Tree

9.3 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. BindingDB
    LICENSE
    All data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).
    https://www.bindingdb.org/rwd/bind/info.jsp
  2. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  3. ChemIDplus
    12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(4-methoxybutoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0162540581
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA DSSTox
    12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(4-methoxybutoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
    https://comptox.epa.gov/dashboard/DTXSID50167399
  5. Wikidata
    12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(4-methoxybutoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
    https://www.wikidata.org/wiki/Q83036765
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS