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Boc-D-Val-Gly-Aib-D-Val-D-Val-D-Ile-Aib-D-Thr(Bn)-D-Val-Aib-D-Val-D-Ile-Aib-OMe

PubChem CID
11251926
Structure
Boc-D-Val-Gly-Aib-D-Val-D-Val-D-Ile-Aib-D-Thr(Bn)-D-Val-Aib-D-Val-D-Ile-Aib-OMe_small.png
Molecular Formula
Synonyms
  • CHEMBL2096800
  • BDBM50410179
Molecular Weight
1442.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Boc-D-Val-Gly-Aib-D-Val-D-Val-D-Ile-Aib-D-Thr(Bn)-D-Val-Aib-D-Val-D-Ile-Aib-OMe.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Boc-D-Val-Gly-Aib-D-Val-D-Val-D-Ile-Aib-D-Thr(Bn)-D-Val-Aib-D-Val-D-Ile-Aib-OMe
Sequence
VGXVVIXXVXVIX
IUPAC
N-tert-butoxycarbonyl-D-valyl-glycyl-alpha-methyl-alanyl-D-valyl-D-valyl-D-isoleucyl-alpha-methyl-alanyl-O3-benzyl-D-threonyl-D-valyl-alpha-methyl-alanyl-D-valyl-D-isoleucyl-alpha-methyl-alanine methyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

methyl 2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[(2R)-3-methyl-2-[[(2R,3S)-2-[[2-methyl-2-[[(2R,3R)-3-methyl-2-[[(2R)-3-methyl-2-[[(2R)-3-methyl-2-[[2-methyl-2-[[2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]propanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylmethoxybutanoyl]amino]butanoyl]amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C72H123N13O17/c1-28-42(13)52(76-56(88)48(38(5)6)74-57(89)49(39(7)8)78-63(95)69(19,20)82-46(86)35-73-55(87)47(37(3)4)81-67(99)102-68(16,17)18)61(93)84-71(23,24)65(97)80-54(44(15)101-36-45-33-31-30-32-34-45)59(91)75-51(41(11)12)60(92)83-70(21,22)64(96)79-50(40(9)10)58(90)77-53(43(14)29-2)62(94)85-72(25,26)66(98)100-27/h30-34,37-44,47-54H,28-29,35-36H2,1-27H3,(H,73,87)(H,74,89)(H,75,91)(H,76,88)(H,77,90)(H,78,95)(H,79,96)(H,80,97)(H,81,99)(H,82,86)(H,83,92)(H,84,93)(H,85,94)/t42-,43-,44+,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

XDMXMEOPXRRXDP-SCLPUYJJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC[C@@H](C)[C@H](C(=O)NC(C)(C)C(=O)N[C@H]([C@H](C)OCC1=CC=CC=C1)C(=O)N[C@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(C)C)C(=O)N[C@H]([C@H](C)CC)C(=O)NC(C)(C)C(=O)OC)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)OC(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C72H123N13O17
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
1442.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
7.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
17
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
42
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
1441.91598951 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1441.91598951 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
423 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
102
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2900
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
11
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 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Disease Co-Occurrences in Literature

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEMBL Target Tree

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. 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
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS