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Pam2CSK4

CAT: 0926-TJB24772-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-TJB24772-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
868247-72-7
Smiles
CCCCCCCCCCCCCCCC (=O) OCC (CSCC (C (=O) NC (CO) C (=O) NC (CCCCN) C (=O) NC (CCCCN) C (=O) NC (CCCCN) C (=O) NC (CCCCN) C (=O) O) N) OC (=O) CCCCCCCCCCCCCCC
Molecular Formula
C65H126N10O12S
Molecular Weight
1,271.8 g/mol
Controlled
No

Chemical Information

L-Lysine,S-[(2R)-2,3-bis[(1-oxohexadecyl)oxy]propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-
CAS Number868247-72-7
PubChem CID71457280
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
Molecular FormulaC65H126N10O12S
Molecular Weight1271.8
XLogP8.5
Topological Polar Surface Area411
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count65
Heavy Atom Count88
Formal Charge0
Complexity1810
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C65H126N10O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-58(77)86-48-51(87-59(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)49-88-50-52(70)60(79)75-57(47-76)64(83)73-54(38-30-34-44-67)62(81)71-53(37-29-33-43-66)61(80)72-55(39-31-35-45-68)63(82)74-56(65(84)85)40-32-36-46-69/h51-57,76H,3-50,66-70H2,1-2H3,(H,71,81)(H,72,80)(H,73,83)(H,74,82)(H,75,79)(H,84,85)/t51-,52+,53+,54+,55+,56+,57+/m1/s1
InChIKey
LJUIOEFZFQRWJG-GHYFRYPYSA-N
Chemical Structure
2D Structure
2D structure of L-Lysine,S-[(2R)-2,3-bis[(1-oxohexadecyl)oxy]propyl]-L-cysteinyl-L-seryl-L-lysyl-L-lysyl-L-lysyl-
CAS: 868247-72-7
CID: 71457280
Formula: C65H126N10O12S
MW: 1271.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1271.8
XLogP38.5
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count18
Rotatable Bond Count65
Exact Mass1270.92774067
Monoisotopic Mass1270.92774067
Topological Polar Surface Area411 Ų
Heavy Atom Count88
Formal Charge0
Complexity1810
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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