Catalog Number:

AG00GF8X

Chemical Name:

insulin, (2-nitro-4-azidophenylacetyl)(B2)-des-Phe(B1)-

CAS Number:

76688-14-7

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-[[2-(4-azido-2-nitrophenyl)acetyl]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)-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(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/C253H372N68O77S6/c1-29-129(24)205(312-192(337)101-255)249(391)316-204(128(22)23)246(388)286-156(71-78-199(347)348)215(357)280-153(67-74-187(258)332)219(361)306-181-114-403-404-115-182-241(383)304-175(108-323)237(379)292-159(84-120(6)7)222(364)293-165(90-136-47-57-144(326)58-48-136)225(367)281-151(65-72-185(256)330)216(358)288-158(83-119(4)5)220(362)283-155(70-77-198(345)346)218(360)300-171(98-188(259)333)232(374)296-167(92-138-51-61-146(328)62-52-138)228(370)307-180(240(382)302-173(252(395)396)100-190(261)335)113-402-400-111-178(211(353)269-104-193(338)276-150(68-75-196(341)342)214(356)279-148(45-38-80-267-253(262)263)209(351)268-105-194(339)277-163(88-134-40-32-30-33-41-134)224(366)295-164(89-135-42-34-31-35-43-135)227(369)297-168(93-139-53-63-147(329)64-54-139)235(377)317-206(133(28)325)250(392)320-81-39-46-183(320)243(385)284-149(44-36-37-79-254)212(354)275-132(27)251(393)394)309-247(389)202(126(18)19)314-233(375)161(86-122(10)11)290-226(368)166(91-137-49-59-145(327)60-50-137)294-221(363)157(82-118(2)3)287-207(349)130(25)273-213(355)154(69-76-197(343)344)285-245(387)201(125(16)17)313-234(376)162(87-123(12)13)291-230(372)170(96-143-103-266-117-272-143)299-236(378)174(107-322)278-195(340)106-270-210(352)177(110-399-401-112-179(308-242(181)384)239(381)274-131(26)208(350)303-176(109-324)238(380)315-203(127(20)21)248(390)310-182)305-223(365)160(85-121(8)9)289-229(371)169(95-142-102-265-116-271-142)298-217(359)152(66-73-186(257)331)282-231(373)172(99-189(260)334)301-244(386)200(124(14)15)311-191(336)94-140-55-56-141(318-319-264)97-184(140)321(397)398/h30-35,40-43,47-64,97,102-103,116-133,148-183,200-206,322-329H,29,36-39,44-46,65-96,98-101,104-115,254-255H2,1-28H3,(H2,256,330)(H2,257,331)(H2,258,332)(H2,259,333)(H2,260,334)(H2,261,335)(H,265,271)(H,266,272)(H,268,351)(H,269,353)(H,270,352)(H,273,355)(H,274,381)(H,275,354)(H,276,338)(H,277,339)(H,278,340)(H,279,356)(H,280,357)(H,281,367)(H,282,373)(H,283,362)(H,284,385)(H,285,387)(H,286,388)(H,287,349)(H,288,358)(H,289,371)(H,290,368)(H,291,372)(H,292,379)(H,293,364)(H,294,363)(H,295,366)(H,296,374)(H,297,369)(H,298,359)(H,299,378)(H,300,360)(H,301,386)(H,302,382)(H,303,350)(H,304,383)(H,305,365)(H,306,361)(H,307,370)(H,308,384)(H,309,389)(H,310,390)(H,311,336)(H,312,337)(H,313,376)(H,314,375)(H,315,380)(H,316,391)(H,317,377)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,393,394)(H,395,396)(H4,262,263,267)/t129-,130-,131-,132-,133+,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-,200-,201-,202-,203-,204-,205-,206-/m0/s1

InChI Key:

NHTISMIYMRERMF-WAHCEDKLSA-N

Complexity:

14800  

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

1  

Defined Atom Stereocenter Count:

48  

Defined Bond Stereocenter Count:

0

Exact Mass:

5788.568g/mol

Formal Charge:

0

Heavy Atom Count:

404  

Hydrogen Bond Acceptor Count:

90  

Hydrogen Bond Donor Count:

75  

Isotope Atom Count:

0

Molecular Weight:

5790.518g/mol

Monoisotopic Mass:

5786.561g/mol

Rotatable Bond Count:

176  

Topological Polar Surface Area:

2440A^2

Undefined Atom Stereocenter Count:

0

Undefined Bond Stereocenter Count:

0

XLogP3:

-9.2