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ACBI3

CAT: 0127-BUP20819-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20819-02Size:5 mg
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CAS Number
2938169-76-5
Synonyms
ACBI-3
Purity
=98%
Smiles
C(NCC1=CC=C(C(NNCCC)=O)C=C1)(=O)C2=CC=3C(N2)=CC=NC3

Chemical Information

(2S,4R)-1-((S)-2-(4-(4-((S)-4-(4-(5-((S)-2-Amino-3-cyano-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-4-yl)-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl)-3-methyl-1,4-diazepan-1-yl)butoxy)-1H-1,2,3-triazol-1-yl)-3-methylbutanoyl)-4-hydroxy-N-((R)-2-hydroxy-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide
CAS Number2938169-76-5
PubChem CID169449364
IUPAC Name(2S,4R)-1-[(2S)-2-[4-[4-[(3S)-4-[4-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]triazol-1-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC50H62N14O6S2
Molecular Weight1019.3
XLogP6.2
Topological Polar Surface Area320
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count17
Heavy Atom Count72
Formal Charge0
Complexity1850
SMILES
C[C@H]1CN(CCCN1C2=NC=CC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)CCCCOC6=CN(N=N6)[C@@H](C(C)C)C(=O)N7C[C@@H](C[C@H]7C(=O)N[C@@H](CO)C8=CC=C(C=C8)C9=C(N=CS9)C)O
InChI
InChI=1S/C50H62N14O6S2/c1-29(2)42(47(68)63-25-34(66)22-38(63)46(67)55-37(27-65)32-11-13-33(14-12-32)43-31(4)54-28-71-43)64-26-40(58-60-64)69-21-7-6-18-61-19-9-20-62(30(3)24-61)49-53-17-15-36(56-49)45-57-48(70-59-45)50(5)16-8-10-39-41(50)35(23-51)44(52)72-39/h11-15,17,26,28-30,34,37-38,42,65-66H,6-10,16,18-22,24-25,27,52H2,1-5H3,(H,55,67)/t30-,34+,37-,38-,42-,50-/m0/s1
InChIKey
DQRZNYPHOWVXPQ-YDUPODKQSA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-((S)-2-(4-(4-((S)-4-(4-(5-((S)-2-Amino-3-cyano-4-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-4-yl)-1,2,4-oxadiazol-3-yl)pyrimidin-2-yl)-3-methyl-1,4-diazepan-1-yl)butoxy)-1H-1,2,3-triazol-1-yl)-3-methylbutanoyl)-4-hydroxy-N-((R)-2-hydroxy-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide
CAS: 2938169-76-5
CID: 169449364
Formula: C50H62N14O6S2
MW: 1019.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1019.3
XLogP36.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count17
Exact Mass1018.44181810
Monoisotopic Mass1018.44181810
Topological Polar Surface Area320 Ų
Heavy Atom Count72
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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