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UNC3866

CAT: 0127-BUP05222-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP05222-03Size:10 mg
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CAS Number
1872382-47-2
Purity
=80%
Smiles
CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)OC

Chemical Information

Unc3866

an antagonist of polycomb repressive complex 1; structure in first source

CAS Number1872382-47-2
PubChem CID101043861
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
Molecular FormulaC43H66N6O8
Molecular Weight795.0
XLogP5.5
Topological Polar Surface Area195
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count25
Heavy Atom Count57
Formal Charge0
Complexity1270
SMILES
CCN(CC)CCCC[C@@H](C(=O)N[C@@H](CO)C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C43H66N6O8/c1-10-49(11-2)24-16-15-19-33(39(53)48-36(27-50)42(56)57-9)45-41(55)34(25-28(3)4)46-37(51)29(5)44-40(54)35(26-30-17-13-12-14-18-30)47-38(52)31-20-22-32(23-21-31)43(6,7)8/h12-14,17-18,20-23,28-29,33-36,50H,10-11,15-16,19,24-27H2,1-9H3,(H,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,53)/t29-,33-,34-,35-,36-/m0/s1
InChIKey
UMRRDXVUROEIKJ-JCXBGQGISA-N
Chemical Structure
2D Structure
2D structure of Unc3866
CAS: 1872382-47-2
CID: 101043861
Formula: C43H66N6O8
MW: 795.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight795.0
XLogP35.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count25
Exact Mass794.49421308
Monoisotopic Mass794.49421308
Topological Polar Surface Area195 Ų
Heavy Atom Count57
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A8725-2UNC3866
A11599-50UNC3866 50mg
A11599-1UNC3866 1mg
A11599-25UNC3866 25mg
HY-100832AUNC3866 (TFA)

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