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AQP4 (201-220)

CAT: 0607-C8726-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-C8726-50Size:50 mg
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Description
Can induce experimental autoimmune encephalomyelitis (EAE)
CAS Number
2104700-59-4
Product Name Alternative
L-histidyl-L-leucyl-L-phenylalanyl-L-alanyl-L-isoleucyl-L-asparaginyl-L-tyrosyl-L-threonylglycyl-L-alanyl-L-seryl-L-methionyl-L-asparaginyl-L-prolyl-L-alanyl-L-arginyl-L-seryl-L-phenylalanylglycyl-L-proline
Smiles
OC (C=C1) =CC=C1C[C@H] (NC ([C@H] (CC (N) =O) NC ([C@H] ([C@@H] (C) CC) NC ([C@H] (C) NC ([C@@H] (NC ([C@H] (CC (C) C) NC ([C@@H] (N) CC2=CN=CN2) =O) =O) CC3=CC=CC=C3) =O) =O) =O) =O) C (N[C@@H] ([C@H] (O) C) C (NCC (N[C@@H] (C) C (N[C@@H] (CO) C (N[C@@H] (CCSC) C (N[C@@H] (CC (N) =O) C (N4[C@@H] (CCC4) C (N[C@@
Molecular Formula
C97H143N27O27S
Molecular Weight
2151.4

Chemical Information

H-His-Leu-Phe-Ala-Ile-Asn-Tyr-Thr-Gly-Ala-Ser-Met-Asn-Pro-Ala-Arg-Ser-Phe-Gly-Pro-OH
CAS Number2104700-59-4
PubChem CID176490122
IUPAC Name(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC97H143N27O27S
Molecular Weight2151.4
XLogP-7.1
Topological Polar Surface Area882
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count31
Rotatable Bond Count64
Heavy Atom Count152
Formal Charge0
Complexity4680
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N4CCC[C@H]4C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC6=CN=CN6)N
InChI
InChI=1S/C97H143N27O27S/c1-10-50(4)77(121-81(135)53(7)109-86(140)65(38-56-22-15-12-16-23-56)115-87(141)63(36-49(2)3)113-82(136)60(98)40-58-43-103-48-107-58)94(148)117-67(41-73(99)129)88(142)116-66(39-57-27-29-59(128)30-28-57)89(143)122-78(54(8)127)93(147)105-44-75(131)108-51(5)79(133)119-69(46-125)90(144)112-62(31-35-152-9)85(139)118-68(42-74(100)130)95(149)124-34-18-25-71(124)92(146)110-52(6)80(134)111-61(24-17-32-104-97(101)102)84(138)120-70(47-126)91(145)114-64(37-55-20-13-11-14-21-55)83(137)106-45-76(132)123-33-19-26-72(123)96(150)151/h11-16,20-23,27-30,43,48-54,60-72,77-78,125-128H,10,17-19,24-26,31-42,44-47,98H2,1-9H3,(H2,99,129)(H2,100,130)(H,103,107)(H,105,147)(H,106,137)(H,108,131)(H,109,140)(H,110,146)(H,111,134)(H,112,144)(H,113,136)(H,114,145)(H,115,141)(H,116,142)(H,117,148)(H,118,139)(H,119,133)(H,120,138)(H,121,135)(H,122,143)(H,150,151)(H4,101,102,104)/t50-,51-,52-,53-,54+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-/m0/s1
InChIKey
ZYLALZWZILIJIE-XJJQRWKCSA-N
Chemical Structure
2D Structure
2D structure of H-His-Leu-Phe-Ala-Ile-Asn-Tyr-Thr-Gly-Ala-Ser-Met-Asn-Pro-Ala-Arg-Ser-Phe-Gly-Pro-OH
CAS: 2104700-59-4
CID: 176490122
Formula: C97H143N27O27S
MW: 2151.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2151.4
XLogP3-7.1
Hydrogen Bond Donor Count29
Hydrogen Bond Acceptor Count31
Rotatable Bond Count64
Exact Mass2151.0400984
Monoisotopic Mass2150.0367436
Topological Polar Surface Area882 Ų
Heavy Atom Count152
Formal Charge0
Complexity4680
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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