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DFKBP-1

CAT: 0926-ZWC71122-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-ZWC71122-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1799711-22-0
Smiles
CCC (C) (C) C (=O) C (=O) N1CCCCC1C (=O) OC (CCC2=CC (=C (C=C2) OC) OC) C3=CC (=CC=C3) NC (=O) CCC (=O) NCCCCNC (=O) COC4=CC=CC5=C4C (=O) N (C5=O) C6CCC (=O) NC6=O
Molecular Formula
C53H64N6O14
Molecular Weight
1,009.1 g/mol
Controlled
No

Chemical Information

(1R)-3-(3,4-Dimethoxyphenyl)-1-(3-((4-((4-((2-((2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl)oxy)acetyl)amino)butyl)amino)-1,4-dioxobutyl)amino)phenyl)propyl (2S)-1-(3,3-dimethyl-1,2-dioxopentyl)-2-piperidinecarboxylate
CAS Number1799711-22-0
PubChem CID121427836
IUPAC Name[(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butylamino]-4-oxobutanoyl]amino]phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
Molecular FormulaC53H64N6O14
Molecular Weight1009.1
XLogP4.2
Topological Polar Surface Area262
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count25
Heavy Atom Count73
Formal Charge0
Complexity2010
SMILES
CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCC2=CC(=C(C=C2)OC)OC)C3=CC(=CC=C3)NC(=O)CCC(=O)NCCCCNC(=O)COC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O
InChI
InChI=1S/C53H64N6O14/c1-6-53(2,3)47(64)51(68)58-28-10-7-16-37(58)52(69)73-38(21-18-32-19-22-39(70-4)41(29-32)71-5)33-13-11-14-34(30-33)56-43(61)25-24-42(60)54-26-8-9-27-55-45(63)31-72-40-17-12-15-35-46(40)50(67)59(49(35)66)36-20-23-44(62)57-48(36)65/h11-15,17,19,22,29-30,36-38H,6-10,16,18,20-21,23-28,31H2,1-5H3,(H,54,60)(H,55,63)(H,56,61)(H,57,62,65)/t36?,37-,38+/m0/s1
InChIKey
RIBCWKRMNKOGRN-GGJINPDOSA-N
Chemical Structure
2D Structure
2D structure of (1R)-3-(3,4-Dimethoxyphenyl)-1-(3-((4-((4-((2-((2-(2,6-dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl)oxy)acetyl)amino)butyl)amino)-1,4-dioxobutyl)amino)phenyl)propyl (2S)-1-(3,3-dimethyl-1,2-dioxopentyl)-2-piperidinecarboxylate
CAS: 1799711-22-0
CID: 121427836
Formula: C53H64N6O14
MW: 1009.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1009.1
XLogP34.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count14
Rotatable Bond Count25
Exact Mass1008.44805074
Monoisotopic Mass1008.44805074
Topological Polar Surface Area262 Ų
Heavy Atom Count73
Formal Charge0
Complexity2010
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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