1H-1,3-Diazepine-1,3(2H)-dihexanoic acid, tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
PubChem CID
3009304
Structure
Molecular Formula
Synonyms
- 152928-75-1
- 1H-1,3-Diazepine-1,3(2H)-dihexanoic acid, tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
- DMPC Cyclic Urea 1
- CHEMBL29089
- DTXSID40165167
Molecular Weight
554.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-01
- Modify:2025-01-18
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C31H42N2O7/c34-27(35)17-9-3-11-19-32-25(21-23-13-5-1-6-14-23)29(38)30(39)26(22-24-15-7-2-8-16-24)33(31(32)40)20-12-4-10-18-28(36)37/h1-2,5-8,13-16,25-26,29-30,38-39H,3-4,9-12,17-22H2,(H,34,35)(H,36,37)/t25-,26-,29+,30+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
XGEGDSLAQZJGCW-HHGOQMMWSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCC(=O)O)CCCCCC(=O)O)CC3=CC=CC=C3)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C31H42N2O7
Computed by PubChem 2.2 (PubChem release 2021.10.14)
152928-75-1
- 152928-75-1
- 1H-1,3-Diazepine-1,3(2H)-dihexanoic acid, tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-
- DMPC Cyclic Urea 1
- CHEMBL29089
- DTXSID40165167
- BDBM608734
- 6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid
- 6-[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(6-hydroxy-6-oxo-hexyl)-2-oxo-1,3-diazepan-1-yl]hexanoic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
554.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
16
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
554.29920168 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
554.29920168 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
139 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
720
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- BindingDBLICENSEAll 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.jsp6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acidhttps://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=608734
- ChEMBLLICENSEAccess 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.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- ChemIDplus1H-1,3-Diazepine-1,3(2H)-dihexanoic acid, tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0152928751ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox1H-1,3-Diazepine-1,3(2H)-dihexanoic acid, tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-https://comptox.epa.gov/dashboard/DTXSID40165167
- Wikidata1H-1,3-Diazepine-1,3(2H)-dihexanoic acid, tetrahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-, (4R,5S,6S,7R)-https://www.wikidata.org/wiki/Q83034312
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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