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SD-436

CAT: 0127-BUP22243-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP22243-05Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2497585-50-7
Synonyms
SD436
Purity
=98%
Smiles
C(#CCCC1CCN(C([C@H](CC2=CC(F)=C(F)C=C2)NC([C@@H](NC(=O)[C@H]3N4[C@](CC3)(CCN(C(OC)=O)C[C@H](NC(=O)C5=CC=6C(S5)=CC=C(C(P(=O)(O)O)(F)F)C6)C4=O)[H])CCC(N)=O)=O)=O)CC1)C7=C8C(C(=O)N(C8)C9C(=O)NC(=O)CC9)=CC=C7

Chemical Information

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CAS Number2497585-50-7
PubChem CID155144990
IUPAC Name[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
Molecular FormulaC58H62F4N9O14PS
Molecular Weight1248.2
XLogP3
Topological Polar Surface Area353
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count19
Heavy Atom Count87
Formal Charge0
Complexity2780
SMILES
COC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)C3=CC4=C(S3)C=CC(=C4)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC5=CC(=C(C=C5)F)F)C(=O)N6CCC(CC6)CCC#CC7=C8CN(C(=O)C8=CC=C7)C9CCC(=O)NC9=O
InChI
InChI=1S/C58H62F4N9O14PS/c1-85-57(81)69-24-21-36-11-14-45(71(36)56(80)43(30-69)66-53(77)47-28-34-27-35(10-16-46(34)87-47)58(61,62)86(82,83)84)52(76)64-41(13-17-48(63)72)50(74)65-42(26-32-9-12-39(59)40(60)25-32)55(79)68-22-19-31(20-23-68)5-2-3-6-33-7-4-8-37-38(33)29-70(54(37)78)44-15-18-49(73)67-51(44)75/h4,7-10,12,16,25,27-28,31,36,41-45H,2,5,11,13-15,17-24,26,29-30H2,1H3,(H2,63,72)(H,64,76)(H,65,74)(H,66,77)(H,67,73,75)(H2,82,83,84)/t36-,41+,42+,43+,44?,45+/m1/s1
InChIKey
FLMMCKAIYLDKIN-PBKIRHPCSA-N
Chemical Structure
2D Structure
2D structure of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(3,4-difluorophenyl)-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methoxycarbonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CAS: 2497585-50-7
CID: 155144990
Formula: C58H62F4N9O14PS
MW: 1248.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1248.2
XLogP33
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count19
Rotatable Bond Count19
Exact Mass1247.38106851
Monoisotopic Mass1247.38106851
Topological Polar Surface Area353 Ų
Heavy Atom Count87
Formal Charge0
Complexity2780
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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