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A947

CAT: 0127-BUP20162-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20162-03Size:10 mg
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CAS Number
2378056-80-3
Synonyms
A 947
Purity
=98%
Smiles
CN1[C@]2([C@@]3(C=4C(=CC5=C(C4)OCO5)C(=O)O[C@@]3([C@@H](O)C=C2CC1)[H])[H])[H]

Chemical Information

(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS Number2378056-80-3
PubChem CID139546336
IUPAC Name(2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
Molecular FormulaC61H76N12O7S
Molecular Weight1121.4
XLogP7.5
Topological Polar Surface Area253
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count17
Heavy Atom Count81
Formal Charge0
Complexity2030
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](C4=CC(=NO4)N5CCC(CC5)CN6CCC(CC6)OC7CC(C7)OC8=NC=CC(=C8)N9C1CCC9CN(C1)C1=CC(=NN=C1N)C1=CC=CC=C1O)C(C)C)O
InChI
InChI=1S/C61H76N12O7S/c1-36(2)57(61(77)72-34-45(74)26-52(72)60(76)65-37(3)40-9-11-41(12-10-40)58-38(4)64-35-81-58)54-30-55(68-80-54)70-23-16-39(17-24-70)31-69-21-18-46(19-22-69)78-47-27-48(28-47)79-56-25-42(15-20-63-56)73-43-13-14-44(73)33-71(32-43)51-29-50(66-67-59(51)62)49-7-5-6-8-53(49)75/h5-12,15,20,25,29-30,35-37,39,43-48,52,57,74-75H,13-14,16-19,21-24,26-28,31-34H2,1-4H3,(H2,62,67)(H,65,76)/t37-,43?,44?,45+,47?,48?,52-,57+/m0/s1
InChIKey
QQVCUSPUMMUFTD-NCXNEFEISA-N
Chemical Structure
2D Structure
2D structure of (2S,4R)-1-[(2R)-2-[3-[4-[[4-[3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]methyl]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CAS: 2378056-80-3
CID: 139546336
Formula: C61H76N12O7S
MW: 1121.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1121.4
XLogP37.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count17
Exact Mass1120.56806398
Monoisotopic Mass1120.56806398
Topological Polar Surface Area253 Ų
Heavy Atom Count81
Formal Charge0
Complexity2030
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T74686-01A947

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