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tert-butyloxy carbonyl-D-Phe-pro-Arg-H

PubChem CID
6917805
Structure
tert-butyloxy carbonyl-D-Phe-pro-Arg-H_small.png
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

1 Structures

1.1 2D Structure

Chemical Structure Depiction
tert-butyloxy carbonyl-D-Phe-pro-Arg-H.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Biologic Description

SVG Image
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

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

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)

3.1.2 InChI

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)

3.1.3 InChIKey

JDXUSWQJCGTBLN-ZCNNSNEGSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

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)

3.2 Molecular Formula

C25H38N6O5
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.3.2 Nikkaji Number

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

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)

6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Gene Co-Occurrences in Patents

8 Interactions and Pathways

8.1 Chemical-Target Interactions

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChEMBL Target Tree

10.2 MolGenie Organic Chemistry Ontology

11 Information Sources

CONTENTS