H-D-Met-Nva-Dap(AcI)(AcI)-OH
PubChem CID
73356112
Structure
Molecular Formula
Synonyms
CHEMBL2370220
Molecular Weight
502.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2014-04-03
- Modify:2024-12-14
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
SVG Image
IUPAC Condensed
H-D-Met-Nva-Dap(AcI)(AcI)-OH
Sequence
MXX
HELM
PEPTIDE1{[dM].[Nva].[*N[C@@H](CNC(=O)CI)C(=O)O |$_R1;;;;;;;;;;;$|]}$$$$
(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-[(2-iodoacetyl)amino]propanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C15H27IN4O5S/c1-3-4-10(19-13(22)9(17)5-6-26-2)14(23)20-11(15(24)25)8-18-12(21)7-16/h9-11H,3-8,17H2,1-2H3,(H,18,21)(H,19,22)(H,20,23)(H,24,25)/t9-,10+,11+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
DSKOCFMHQBAIPA-VWYCJHECSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCC[C@@H](C(=O)N[C@@H](CNC(=O)CI)C(=O)O)NC(=O)[C@@H](CCSC)N
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C15H27IN4O5S
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
502.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
502.07469 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
502.07469 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
176Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
495
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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 2012.11.26)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
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- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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