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Cl2 linker

CAT: 0926-VQD98666-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-VQD98666-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2270986-66-6
Smiles
CC (C) (C) OC (=O) NCCCCC (C (=O) NC1=CC=C (C=C1) COC (=O) N (C) CCN (C) C (=O) OCC (=O) CO) NC (=O) C (CC2=CC=CC=C2) NC (=O) CCOCCOCCOCCOCCOCCOCCOCCOCCN3C=C (N=N3) CNC (=O) CCCCCN4C (=O) C=CC4=O
Molecular Formula
C68H103N11O22
Molecular Weight
1,426.6 g/mol
Controlled
No

Chemical Information

CL2 Linker
CAS Number2270986-66-6
PubChem CID139035096
IUPAC Name(3-hydroxy-2-oxopropyl) N-[2-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-phenylpropanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
Molecular FormulaC68H103N11O22
Molecular Weight1426.6
XLogP-0.2
Topological Polar Surface Area393
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count24
Rotatable Bond Count59
Heavy Atom Count101
Formal Charge0
Complexity2430
SMILES
CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)NC1=CC=C(C=C1)COC(=O)N(C)CCN(C)C(=O)OCC(=O)CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCN3C=C(N=N3)CNC(=O)CCCCCN4C(=O)C=CC4=O
InChI
InChI=1S/C68H103N11O22/c1-68(2,3)101-65(88)69-25-12-11-16-57(63(86)71-54-20-18-53(19-21-54)50-99-66(89)76(4)27-28-77(5)67(90)100-51-56(81)49-80)73-64(87)58(46-52-14-8-6-9-15-52)72-60(83)24-30-91-32-34-93-36-38-95-40-42-97-44-45-98-43-41-96-39-37-94-35-33-92-31-29-78-48-55(74-75-78)47-70-59(82)17-10-7-13-26-79-61(84)22-23-62(79)85/h6,8-9,14-15,18-23,48,57-58,80H,7,10-13,16-17,24-47,49-51H2,1-5H3,(H,69,88)(H,70,82)(H,71,86)(H,72,83)(H,73,87)/t57-,58-/m0/s1
InChIKey
BGFZCTPREVDQQQ-YQOHNZFASA-N
Chemical Structure
2D Structure
2D structure of CL2 Linker
CAS: 2270986-66-6
CID: 139035096
Formula: C68H103N11O22
MW: 1426.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1426.6
XLogP3-0.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count24
Rotatable Bond Count59
Exact Mass1425.72791396
Monoisotopic Mass1425.72791396
Topological Polar Surface Area393 Ų
Heavy Atom Count101
Formal Charge0
Complexity2430
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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