艾卡拉肽的二维分子结构

艾卡拉肽

Ecallantide · CAS 460738-38-9

中文名
艾卡拉肽
中文别名
暂无
英文名
Ecallantide
CAS
460738-38-9
CID
44152182
IUPAC 名称
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(1R,2aS,4S,5aS,8aS,11aR,13S,14aS,16S,17aS,19S,20aS,22S,23aS,25S,26aS,28S,29aS,31R,32aS,35aS,36R,38aS,39S,41aS,42S,44aS,45S,48R,50aS,51S,53aS,54S,56aS,57S,59aS,60S,63S,66S,69S,72S,75S,78S,84S,87R,96S,99S)-22,42,45-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-29a,72,78-tris(2-amino-2-oxoethyl)-14a,75-bis(3-amino-3-oxopropyl)-2a,23a,25,32a,35a,66-hexabenzyl-26a,99-bis[(2S)-butan-2-yl]-17a,41a,59a,69-tetrakis(3-carbamimidamidopropyl)-5a,8a,51,54,63,84-hexakis(2-carboxyethyl)-13,16-bis(carboxymethyl)-20a-[(1S)-1-hydroxyethyl]-60-(hydroxymethyl)-96-[(4-hydroxyphenyl)methyl]-50a-(1H-imidazol-5-ylmethyl)-38a-(1H-indol-3-ylmethyl)-19,28,53a,56a-tetramethyl-57-(2-methylpropyl)-39-(2-methylsulfanylethyl)-1a,3,4a,7a,9,10a,12,13a,15,16a,18,19a,21,22a,24,25a,27,28a,30,31a,34a,37a,38,40a,41,43a,44,47,49a,50,52a,53,55a,56,58a,59,61a,62,65,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-33,34,63a,64a,67a,68a-hexathia-a,2,3a,6a,8,9a,11,12a,14,15a,17,18a,20,21a,23,24a,26,27a,29,30a,33a,36a,37,39a,40,42a,43,46,48a,49,51a,52,54a,55,57a,58,60a,61,64,67,70,73,76,79,82,85,88,91,94,97-pentacontazapentacyclo[85.74.4.448,111.04,8.0144,148]nonahexacontahectane-36-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid

名称与编号

中文名
艾卡拉肽
中文别名
暂无
英文名
Ecallantide
CAS
460738-38-9
CID
44152182
IUPAC 名称
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(1R,2aS,4S,5aS,8aS,11aR,13S,14aS,16S,17aS,19S,20aS,22S,23aS,25S,26aS,28S,29aS,31R,32aS,35aS,36R,38aS,39S,41aS,42S,44aS,45S,48R,50aS,51S,53aS,54S,56aS,57S,59aS,60S,63S,66S,69S,72S,75S,78S,84S,87R,96S,99S)-22,42,45-tris(4-aminobutyl)-31-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-29a,72,78-tris(2-amino-2-oxoethyl)-14a,75-bis(3-amino-3-oxopropyl)-2a,23a,25,32a,35a,66-hexabenzyl-26a,99-bis[(2S)-butan-2-yl]-17a,41a,59a,69-tetrakis(3-carbamimidamidopropyl)-5a,8a,51,54,63,84-hexakis(2-carboxyethyl)-13,16-bis(carboxymethyl)-20a-[(1S)-1-hydroxyethyl]-60-(hydroxymethyl)-96-[(4-hydroxyphenyl)methyl]-50a-(1H-imidazol-5-ylmethyl)-38a-(1H-indol-3-ylmethyl)-19,28,53a,56a-tetramethyl-57-(2-methylpropyl)-39-(2-methylsulfanylethyl)-1a,3,4a,7a,9,10a,12,13a,15,16a,18,19a,21,22a,24,25a,27,28a,30,31a,34a,37a,38,40a,41,43a,44,47,49a,50,52a,53,55a,56,58a,59,61a,62,65,68,71,74,77,80,83,86,89,92,95,98-pentacontaoxo-33,34,63a,64a,67a,68a-hexathia-a,2,3a,6a,8,9a,11,12a,14,15a,17,18a,20,21a,23,24a,26,27a,29,30a,33a,36a,37,39a,40,42a,43,46,48a,49,51a,52,54a,55,57a,58,60a,61,64,67,70,73,76,79,82,85,88,91,94,97-pentacontazapentacyclo[85.74.4.448,111.04,8.0144,148]nonahexacontahectane-36-carbonyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]butanedioic acid

分子属性

分子式
C305H442N88O91S8
分子量
7054 g/mol
精确质量
7052.0530407 Da
单同位素质量
7049.0429762 Da
XLogP
-27.9
极性表面积
3120 Ų
氢键供体
100
氢键受体
110
可旋转键
133
重原子数
492
净电荷
0
结构复杂度
18500

结构标识

InChIKey
VBGWSQKGUZHFPS-VGMMZINCSA-N
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C
InChI
InChI=1S/C305H442N88O91S8/c1-16-152(5)241-295(478)377-195(124-168-80-82-172(398)83-81-168)252(435)334-137-227(404)333-138-228(405)345-214-143-487-491-147-218-291(474)351-179(73-47-107-327-301(315)316)255(438)341-154(7)245(428)339-155(8)249(432)379-210(127-171-136-326-150-338-171)299(482)393-113-53-79-221(393)294(477)361-181(75-49-109-329-303(319)320)260(443)372-203(125-169-134-332-175-69-40-39-68-173(169)175)277(460)370-198(119-163-58-29-20-30-59-163)274(457)369-199(120-164-60-31-21-32-61-164)275(458)375-207(130-226(314)403)284(467)389-242(153(6)17-2)296(479)378-202(123-167-66-37-24-38-67-167)283(466)390-243(159(12)396)297(480)362-182(76-50-110-330-304(321)322)258(441)353-186(86-94-223(311)400)267(450)383-217(290(473)359-188(89-98-234(414)415)263(446)354-189(90-99-235(416)417)265(448)368-201(282(465)388-241)122-166-64-35-23-36-65-166)146-490-489-145-216(384-268(451)191(92-101-237(420)421)355-262(445)187(88-97-233(412)413)357-271(454)194(116-151(3)4)366-285(468)212(141-394)381-266(449)190(91-100-236(418)419)35

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