德谷胰岛素的二维分子结构

德谷胰岛素

Insulin Degludec · CAS 844439-96-9

中文名
德谷胰岛素
中文别名
暂无
英文名
Insulin Degludec
CAS
844439-96-9
CID
118984462
IUPAC 名称
16-[[(1S)-4-[[(5S)-5-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2S)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1R)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

名称与编号

中文名
德谷胰岛素
中文别名
暂无
英文名
Insulin Degludec
CAS
844439-96-9
CID
118984462
IUPAC 名称
16-[[(1S)-4-[[(5S)-5-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2S)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1R)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-4-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-carboxypentyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid

分子属性

分子式
C274H411N65O81S6
分子量
6104 g/mol
精确质量
6101.8431193 Da
单同位素质量
6099.8364096 Da
XLogP
-4.9
极性表面积
2510 Ų
氢键供体
79
氢键受体
92
可旋转键
197
重原子数
426
净电荷
0
结构复杂度
15300

结构标识

InChIKey
FYZPCMFQCNBYCY-WIWKJPBBSA-N
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=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](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(
InChI
InChI=1S/C274H411N65O81S6/c1-28-146(23)223(331-210(357)119-275)268(412)335-222(145(21)22)264(408)305-172(89-97-218(369)370)234(378)300-169(84-92-204(279)351)238(382)326-198-131-424-425-132-199-259(403)323-193(126-341)256(400)312-177(103-138(7)8)241(385)313-183(110-154-66-74-160(345)75-67-154)244(388)301-167(82-90-202(277)349)235(379)308-176(102-137(5)6)239(383)303-171(88-96-217(367)368)237(381)320-189(116-205(280)352)251(395)316-185(112-156-70-78-162(347)79-71-156)247(391)327-197(258(402)322-191(273(419)420)118-207(282)354)130-423-422-129-196(231(375)290-122-211(358)295-166(86-94-215(363)364)233(377)299-165(62-53-99-288-274(283)284)229(373)289-123-212(359)297-181(108-152-57-45-41-46-58-152)243(387)315-182(109-153-59-47-42-48-60-153)246(390)317-186(113-157-72-80-163(348)81-73-157)254(398)338-226(150(27)344)270(414)339-100-54-63-201(339)262(406)306-173(271(415)416)61-51-52-98-287-208(355)93-85-174(272(417)418)296-209(356)64-49-38-36-34-32-30-31-33-35-37-39-50-65-214(361)362)329-266(410)221(144(19)20)334-252(396

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