Adifyline
PubChem CID
155801571
Structure
Molecular Formula
Synonyms
- Adifyline
- 1400634-44-7
- Acetyl Hexapeptide-38
- (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
- Acetylhexapeptide-38
Molecular Weight
701.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2021-02-25
- Modify:2025-01-04
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
SVG Image
IUPAC Condensed
Ac-Ser-Val-Val-Val-Arg-Thr-OH
Sequence
SVVVRT
PLN
[acetyl]-SVVVRT-OH
HELM
PEPTIDE1{[ac].S.V.V.V.R.T}$$$$
IUPAC
N-acetyl-L-seryl-L-valyl-L-valyl-L-valyl-L-arginyl-L-threonine
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.01.04)
InChI=1S/C30H55N9O10/c1-13(2)20(26(45)35-18(10-9-11-33-30(31)32)24(43)39-23(16(7)41)29(48)49)37-28(47)22(15(5)6)38-27(46)21(14(3)4)36-25(44)19(12-40)34-17(8)42/h13-16,18-23,40-41H,9-12H2,1-8H3,(H,34,42)(H,35,45)(H,36,44)(H,37,47)(H,38,46)(H,39,43)(H,48,49)(H4,31,32,33)/t16-,18+,19+,20+,21+,22+,23+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.01.04)
BETZBTCJWHBFIG-JAAOUQFMSA-N
Computed by InChI 1.0.6 (PubChem release 2021.01.04)
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)C)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C30H55N9O10
Computed by PubChem 2.1 (PubChem release 2021.01.04)
1400634-44-7
- Adifyline
- 1400634-44-7
- Acetyl Hexapeptide-38
- (2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
- Acetylhexapeptide-38
- Acetyl-hexapeptide-38
- UNII-XUJ27AR5LA
- XUJ27AR5LA
- BETZBTCJWHBFIG-JAAOUQFMSA-N
- HY-P5225
- AKOS040759588
- PD159354
- CS-0863723
- N-Acetyl--L-seryl-L-valyl-L-valyl-L-valyl-L-arginyl-L-threonine
- (2S,3R)-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]-3-methylbutanamido]-3-methylbutanamido]-3-methylbutanamido]pentanamido]-3-hydroxybutanoic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
701.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.01.04)
Property Name
Hydrogen Bond Donor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Rotatable Bond Count
Property Value
21
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Exact Mass
Property Value
701.40718899 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
701.40718899 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
317 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Heavy Atom Count
Property Value
49
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1190
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2021.01.04)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
7
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 2021.01.04)
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Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- ChemIDplusAcetyl-hexapeptide-38https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=1400634447ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS