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CAT: 0926-FN108723-02Size: 2000 µgDry Ice: NoHazardous: No
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CAS Number
154040-19-4
MDL Number
MFCD00678341
Smiles
CC[C@H] (C) [C@@H] (C (=O) N[C@@H] (C) C (=O) N[C@@H] (C) C (=O) N[C@@H] (C) C (=O) N[C@@H] ([C@@H] (C) O) C (=O) NCC (=O) N[C@@H] (CC1=CC=CC=C1) C (=O) N[C@@H] (C (C) C) C (=O) O) NC (=O) [C@H] (CO) NC (=O) CNC (=O) [C@H] (C) NC (=O) CNC (=O) [C@H] (CCC (=O) O) NC (=O) [C@H] (C (C) C) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (CCCCN) NC (=O) [C@H] (CCC (=O) N) NC (=O) [C@H] (C) NC (=O) [C@H] (C (C) C) NC (=O) [C@H] (C) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (C (C) C) NC (=O) CNC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (C (C) C) NC (=O) [C@H] (C (C) C) NC (=O) [C@H] (C) NC (=O) CNC (=O) CNC (=O) [C@H] (C (C) C) NC (=O) [C@H] (CC (=O) N) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (C (C) C) NC (=O) [C@H] (CCC (=O) N) NC (=O) [C@H] (CCC (=O) O) N
Molecular Formula
C141H235N39O49
Molecular Weight
3,260.61 g/mol
Controlled
No

Chemical Information

alpha-Synuclein (61-95) (human)
CAS Number154040-19-4
PubChem CID71308637
IUPAC Name(4S)-4-amino-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[2-[[(2S)-1-[[2-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC141H235N39O49
Molecular Weight3260.6
XLogP-14.9
Topological Polar Surface Area1400
Hydrogen Bond Donor Count48
Hydrogen Bond Acceptor Count51
Rotatable Bond Count105
Heavy Atom Count229
Formal Charge0
Complexity7710
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C141H235N39O49/c1-31-66(18)107(137(224)158-70(22)115(202)155-69(21)114(201)156-72(24)119(206)176-108(74(26)182)129(216)151-55-94(193)160-85(49-79-37-33-32-34-38-79)125(212)174-106(65(16)17)141(228)229)175-127(214)87(57-181)161-95(194)54-148-113(200)67(19)153-93(192)53-149-121(208)82(43-47-98(198)199)165-132(219)102(61(8)9)173-140(227)112(78(30)186)177-123(210)81(39-35-36-48-142)164-122(209)83(41-44-88(144)187)162-116(203)71(23)157-131(218)101(60(6)7)168-118(205)73(25)159-138(225)110(76(28)184)179-133(220)100(59(4)5)167-96(195)56-152-130(217)109(75(27)183)178-136(223)105(64(14)15)172-134(221)103(62(10)11)169-117(204)68(20)154-92(191)52-147-91(190)51-150-128(215)99(58(2)3)170-126(213)86(50-90(146)189)166-139(226)111(77(29)185)180-135(222)104(63(12)13)171-124(211)84(42-45-89(145)188)163-120(207)80(143)40-46-97(196)197/h32-34,37-38,58-78,80-87,99-112,181-186H,31,35-36,39-57,142-143H2,1-30H3,(H2,144,187)(H2,145,188)(H2,146,189)(H,147,190)(H,148,200)(H,149,208)(H,150,215)(H,151,216)(H,152,217)(H,153,192)(H,154,191)(H,155,202)(H,156,201)(H,157,218)(H,158,224)(H,159,225)(H,160,193)(H,161,194)(H,162,203)(H,163,207)(H,164,209)(H,165,219)(H,166,226)(H,167,195)(H,168,205)(H,169,204)(H,170,213)(H,171,211)(H,172,221)(H,173,227)(H,174,212)(H,175,214)(H,176,206)(H,177,210)(H,178,223)(H,179,220)(H,180,222)(H,196,197)(H,198,199)(H,228,229)/t66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,80-,81-,82-,83-,84-,85-,86-,87-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-/m0/s1
InChIKey
GXGKRPSFRUFLPR-PKXGUHEISA-N
Chemical Structure
2D Structure
2D structure of alpha-Synuclein (61-95) (human)
CAS: 154040-19-4
CID: 71308637
Formula: C141H235N39O49
MW: 3260.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3260.6
XLogP3-14.9
Hydrogen Bond Donor Count48
Hydrogen Bond Acceptor Count51
Rotatable Bond Count105
Exact Mass3259.7129398
Monoisotopic Mass3258.7095850
Topological Polar Surface Area1400 Ų
Heavy Atom Count229
Formal Charge0
Complexity7710
Isotope Atom Count0
Defined Atom Stereocenter Count35
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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