H-DL-Tyr-DL-Tyr-DL-xiThr-DL-xiIle-OH
PubChem CID
20046398
Structure
Molecular Formula
Molecular Weight
558.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2007-12-05
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too flexible, too many undefined stereo centers
SVG Image
IUPAC Condensed
H-DL-Tyr-DL-Tyr-DL-xiThr-DL-xiIle-OH
Sequence
YYXX
HELM
PEPTIDE1{(Y,[dY]).(Y,[dY]).[*C(=O)C(C(C)O)N* |$_R2;;;;;;;;_R1$|].[*NC(C(C)CC)C(=O)O |$_R1;;;;;;;;;$|]}$$$$V2.0
IUPAC
DL-tyrosyl-DL-tyrosyl-DL-threonyl-DL-isoleucine
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C28H38N4O8/c1-4-15(2)23(28(39)40)31-27(38)24(16(3)33)32-26(37)22(14-18-7-11-20(35)12-8-18)30-25(36)21(29)13-17-5-9-19(34)10-6-17/h5-12,15-16,21-24,33-35H,4,13-14,29H2,1-3H3,(H,30,36)(H,31,38)(H,32,37)(H,39,40)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
LDFJRBQXEIXNLG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CCC(C)C(C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)N
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C28H38N4O8
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
558.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-1.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
14
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
558.26896418 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
558.26896418 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
211Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
842
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
6
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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Similar Compounds (2D)
Similar Conformers (3D)
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CONTENTS