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(S, R, S) -AHPC-PEG2-N3 2g

CAT: 0628-A20234-2000Size: 2000 mgDry Ice: NoHazardous: No
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CAT#:0628-A20234-2000Size:2000 mg
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CAS Number
2010159-45-0

Chemical Information

(2S,4R)-1-((S)-2-(2-(2-(2-azidoethoxy)ethoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS Number2010159-45-0
PubChem CID122551829
IUPAC Name(2S,4R)-1-[(2S)-2-[[2-[2-(2-azidoethoxy)ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC28H39N7O6S
Molecular Weight601.7
XLogP3
Topological Polar Surface Area173
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Heavy Atom Count42
Formal Charge0
Complexity952
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=[N+]=[N-])O
InChI
InChI=1S/C28H39N7O6S/c1-18-24(42-17-31-18)20-7-5-19(6-8-20)14-30-26(38)22-13-21(36)15-35(22)27(39)25(28(2,3)4)33-23(37)16-41-12-11-40-10-9-32-34-29/h5-8,17,21-22,25,36H,9-16H2,1-4H3,(H,30,38)(H,33,37)/t21-,22+,25-/m1/s1
InChIKey
SDSUWMZOAFJCPF-OTNCWRBYSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((S)-2-(2-(2-(2-azidoethoxy)ethoxy)acetamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
CAS: 2010159-45-0
CID: 122551829
Formula: C28H39N7O6S
MW: 601.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight601.7
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count15
Exact Mass601.26825316
Monoisotopic Mass601.26825316
Topological Polar Surface Area173 Ų
Heavy Atom Count42
Formal Charge0
Complexity952
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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