tert-butyloxy carbonyl-D-Phe-pro-Arg-H
PubChem CID
6917805
Structure
Molecular Formula
Synonyms
- tert-butyloxy carbonyl-D-Phe-pro-Arg-H
- CHEMBL104472
- SCHEMBL7371676
- BDBM50029511
- BDBM50046360
Molecular Weight
502.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2006-07-28
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
SVG Image
IUPAC Condensed
Boc-D-Phe-Pro-Arg-al
Sequence
FPR
HELM
PEPTIDE1{[*C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C |$_R2;;;;;;;;;;;;;;;;;;$|].P.[*N[C@@H](CCCNC(=N)N)C=O |$_R1;;;;;;;;;;;$|]}$$$$
IUPAC
N-tert-butoxycarbonyl-D-phenylalanyl-L-prolyl-L-argininal
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C25H38N6O5/c1-25(2,3)36-24(35)30-19(15-17-9-5-4-6-10-17)22(34)31-14-8-12-20(31)21(33)29-18(16-32)11-7-13-28-23(26)27/h4-6,9-10,16,18-20H,7-8,11-15H2,1-3H3,(H,29,33)(H,30,35)(H4,26,27,28)/t18-,19+,20-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
JDXUSWQJCGTBLN-ZCNNSNEGSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC(C)(C)OC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C=O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C25H38N6O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)
- tert-butyloxy carbonyl-D-Phe-pro-Arg-H
- CHEMBL104472
- SCHEMBL7371676
- BDBM50029511
- BDBM50046360
- {(R)-1-Benzyl-2-[(S)-2-((S)-1-formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-carbamic acid tert-butyl ester
- {1-Benzyl-2-[2-(1-formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-carbamic acid tert-butyl ester
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
502.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
502.29036833 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
502.29036833 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
169Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
786
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
3
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 2021.05.07)
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.
Same Connectivity Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=JDXUSWQJCGTBLN-ZCNNSNEGSA-N
- 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
- Japan Chemical Substance Dictionary (Nikkaji)
- Therapeutic Target Database (TTD)Tert-butyloxy carbonyl-D-Phe-pro-Arg-Hhttps://idrblab.net/ttd/data/drug/details/D03ZUM
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403477930https://pubchem.ncbi.nlm.nih.gov/substance/403477930
CONTENTS