Catalog Number:

AG00DZ05

Chemical Name:

insulin, 3-iodo-Tyr(A14)-

CAS Number:

51798-73-3

IUPAC Name:

(4S)-4-[[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-5-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)-24,56-bis(2-carboxyethyl)-65-[(4-hydroxy-3-iodophenyl)methyl]-12,71,80-tris(hydroxymethyl)-33,50-bis[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-27,83-dimethyl-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-21,39,77-tri(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]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

InChI:

InChI=1S/C254H376IN65O75S6/c1-29-130(24)205(313-192(335)102-257)250(390)318-204(129(22)23)246(386)288-157(71-79-199(345)346)216(356)282-154(67-75-188(261)331)220(360)308-182-115-400-401-116-183-242(382)306-176(109-322)238(378)294-160(85-121(6)7)223(363)299-169(96-141-58-72-185(328)147(255)89-141)226(366)283-152(65-73-186(259)329)217(357)290-159(84-120(4)5)221(361)285-156(70-78-198(343)344)219(359)302-172(99-189(262)332)233(373)297-167(94-139-54-61-145(326)62-55-139)229(369)309-181(241(381)304-174(253(394)395)101-191(264)334)114-399-397-112-179(212(352)271-105-193(336)278-151(68-76-196(339)340)215(355)281-149(50-41-81-269-254(265)266)210(350)270-106-194(337)279-164(91-136-45-35-31-36-46-136)225(365)296-165(92-137-47-37-32-38-48-137)228(368)298-168(95-140-56-63-146(327)64-57-140)236(376)319-206(134(28)324)251(391)320-82-42-51-184(320)244(384)286-150(49-39-40-80-256)213(353)277-133(27)252(392)393)311-248(388)202(127(18)19)316-234(374)162(87-123(10)11)292-227(367)166(93-138-52-59-144(325)60-53-138)295-222(362)158(83-119(2)3)289-207(347)131(25)275-214(354)155(69-77-197(341)342)287-245(385)201(126(16)17)315-235(375)163(88-124(12)13)293-231(371)171(98-143-104-268-118-274-143)301-237(377)175(108-321)280-195(338)107-272-211(351)178(111-396-398-113-180(310-243(182)383)240(380)276-132(26)208(348)305-177(110-323)239(379)317-203(128(20)21)249(389)312-183)307-224(364)161(86-122(8)9)291-230(370)170(97-142-103-267-117-273-142)300-218(358)153(66-74-187(260)330)284-232(372)173(100-190(263)333)303-247(387)200(125(14)15)314-209(349)148(258)90-135-43-33-30-34-44-135/h30-38,43-48,52-64,72,89,103-104,117-134,148-184,200-206,321-328H,29,39-42,49-51,65-71,73-88,90-102,105-116,256-258H2,1-28H3,(H2,259,329)(H2,260,330)(H2,261,331)(H2,262,332)(H2,263,333)(H2,264,334)(H,267,273)(H,268,274)(H,270,350)(H,271,352)(H,272,351)(H,275,354)(H,276,380)(H,277,353)(H,278,336)(H,279,337)(H,280,338)(H,281,355)(H,282,356)(H,283,366)(H,284,372)(H,285,361)(H,286,384)(H,287,385)(H,288,386)(H,289,347)(H,290,357)(H,291,370)(H,292,367)(H,293,371)(H,294,378)(H,295,362)(H,296,365)(H,297,373)(H,298,368)(H,299,363)(H,300,358)(H,301,377)(H,302,359)(H,303,387)(H,304,381)(H,305,348)(H,306,382)(H,307,364)(H,308,360)(H,309,369)(H,310,383)(H,311,388)(H,312,389)(H,313,335)(H,314,349)(H,315,375)(H,316,374)(H,317,379)(H,318,390)(H,319,376)(H,339,340)(H,341,342)(H,343,344)(H,345,346)(H,392,393)(H,394,395)(H4,265,266,269)/t130-,131-,132-,133-,134+,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,200-,201-,202-,203-,204-,205-,206-/m0/s1

InChI Key:

RNUBIQBXMBNGBR-WEFWJDRXSA-N

Complexity:

14500  

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

1  

Defined Atom Stereocenter Count:

49  

Defined Bond Stereocenter Count:

0

Exact Mass:

5857.504g/mol

Formal Charge:

0

Heavy Atom Count:

401  

Hydrogen Bond Acceptor Count:

87  

Hydrogen Bond Donor Count:

76  

Isotope Atom Count:

0

Molecular Weight:

5859.446g/mol

Monoisotopic Mass:

5855.498g/mol

Rotatable Bond Count:

176  

Topological Polar Surface Area:

2410A^2

Undefined Atom Stereocenter Count:

0

Undefined Bond Stereocenter Count:

0

XLogP3:

-12.1