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PROTACs Related Compound 6

CAT: 1596-AR-P33090-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P33090-01Size:10 Units
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CAS Number
2010159-60-9
Molecular Formula
C28H41N5O6S
Molecular Weight
575.73
API Name
Protacs

Chemical Information

(S,R,S)-Ahpc-peg2-NH2
CAS Number2010159-60-9
PubChem CID131704497
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC28H41N5O6S
Molecular Weight575.7
XLogP1.1
Topological Polar Surface Area184
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Heavy Atom Count40
Formal Charge0
Complexity834
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCOCCN)O
InChI
InChI=1S/C28H41N5O6S/c1-18-24(40-17-31-18)20-7-5-19(6-8-20)14-30-26(36)22-13-21(34)15-33(22)27(37)25(28(2,3)4)32-23(35)16-39-12-11-38-10-9-29/h5-8,17,21-22,25,34H,9-16,29H2,1-4H3,(H,30,36)(H,32,35)/t21-,22+,25-/m1/s1
InChIKey
XWDVNBVOCHHWAD-OTNCWRBYSA-N
Chemical Structure
2D Structure
2D structure of (S,R,S)-Ahpc-peg2-NH2
CAS: 2010159-60-9
CID: 131704497
Formula: C28H41N5O6S
MW: 575.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight575.7
XLogP31.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass575.27775522
Monoisotopic Mass575.27775522
Topological Polar Surface Area184 Ų
Heavy Atom Count40
Formal Charge0
Complexity834
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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