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MS41 10mg

CAT: 0628-A24420-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A24420-10Size:10 mg
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CAS Number
2768610-97-3

Chemical Information

5-(4-(Dimethylcarbamoyl)-3-hydroxyphenyl)-N-((R)-6-((10-(((S)-1-((2S,4R)-4-hydroxy-2-(((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-10-oxodecyl)carbamoyl)-2,3-dihydro-1H-inden-1-yl)isoxazole-3-carboxamide
CAS Number2768610-97-3
PubChem CID172407974
IUPAC Name5-[4-(dimethylcarbamoyl)-3-hydroxyphenyl]-N-[(1R)-6-[[10-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]-1,2-oxazole-3-carboxamide
Molecular FormulaC56H70N8O9S
Molecular Weight1031.3
XLogP8.2
Topological Polar Surface Area265
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count22
Heavy Atom Count74
Formal Charge0
Complexity1900
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCNC(=O)C4=CC5=C(CC[C@H]5NC(=O)C6=NOC(=C6)C7=CC(=C(C=C7)C(=O)N(C)C)O)C=C4)O
InChI
InChI=1S/C56H70N8O9S/c1-33(35-16-19-37(20-17-35)49-34(2)58-32-74-49)59-53(70)45-29-40(65)31-64(45)55(72)50(56(3,4)5)61-48(67)15-13-11-9-8-10-12-14-26-57-51(68)39-21-18-36-23-25-43(42(36)27-39)60-52(69)44-30-47(73-62-44)38-22-24-41(46(66)28-38)54(71)63(6)7/h16-22,24,27-28,30,32-33,40,43,45,50,65-66H,8-15,23,25-26,29,31H2,1-7H3,(H,57,68)(H,59,70)(H,60,69)(H,61,67)/t33-,40+,43+,45-,50+/m0/s1
InChIKey
XPICNVKPGAOVBF-VCNVHFLLSA-N
Chemical Structure
2D Structure
2D structure of 5-(4-(Dimethylcarbamoyl)-3-hydroxyphenyl)-N-((R)-6-((10-(((S)-1-((2S,4R)-4-hydroxy-2-(((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-10-oxodecyl)carbamoyl)-2,3-dihydro-1H-inden-1-yl)isoxazole-3-carboxamide
CAS: 2768610-97-3
CID: 172407974
Formula: C56H70N8O9S
MW: 1031.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1031.3
XLogP38.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count12
Rotatable Bond Count22
Exact Mass1030.49864701
Monoisotopic Mass1030.49864701
Topological Polar Surface Area265 Ų
Heavy Atom Count74
Formal Charge0
Complexity1900
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

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