Cbz-DL-Val-D-Phe-PO(OBn)2
PubChem CID
44350690
Structure
Molecular Formula
Synonyms
- CHEMBL340840
- BDBM50066992
- [(R)-2-(2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-3-phenyl-propionyl]-phosphonic acid dibenzyl ester
Molecular Weight
642.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2009-11-19
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
SVG Image
IUPAC Condensed
Cbz-DL-Val-D-Phe-PO(OBn)2
Sequence
VF
benzyl N-[1-[[(2R)-1-bis(phenylmethoxy)phosphoryl-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C36H39N2O7P/c1-27(2)33(38-36(41)43-24-29-17-9-4-10-18-29)34(39)37-32(23-28-15-7-3-8-16-28)35(40)46(42,44-25-30-19-11-5-12-20-30)45-26-31-21-13-6-14-22-31/h3-22,27,32-33H,23-26H2,1-2H3,(H,37,39)(H,38,41)/t32-,33?/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
RUBLUQHCYUNTHL-KWRHIPAJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)C(C(=O)N[C@H](CC1=CC=CC=C1)C(=O)P(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C36H39N2O7P
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
642.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
5.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
642.24948859 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
642.24948859 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
120Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
957
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2021.05.07)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
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- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS