Catalog Number:

AG00GQCN

Chemical Name:

glucagon, N(alpha)-trinitrophenyl-His(1)-homo-Arg(12)-

CAS Number:

75881-61-7

IUPAC Name:

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(2,4,6-trinitroanilino)propanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

InChI:

InChI=1S/C160H228N48O55S/c1-74(2)52-99(138(237)185-98(47-51-264-11)137(236)193-107(62-120(164)221)149(248)205-128(80(10)215)157(256)257)188-142(241)105(58-85-66-175-91-29-19-18-28-90(85)91)192-136(235)97(43-46-119(163)220)186-154(253)125(76(5)6)203-147(246)103(54-81-24-14-12-15-25-81)191-144(243)108(63-122(223)224)194-135(234)96(42-45-118(162)219)180-130(229)77(7)178-132(231)93(31-22-49-173-159(167)168)181-133(232)94(32-23-50-174-160(169)170)183-151(250)112(70-210)200-146(245)110(65-124(227)228)195-139(238)100(53-75(3)4)187-140(239)101(56-83-33-37-88(216)38-34-83)189-134(233)92(30-20-21-48-172-158(165)166)182-150(249)111(69-209)198-141(240)102(57-84-35-39-89(217)40-36-84)190-145(244)109(64-123(225)226)196-153(252)114(72-212)201-156(255)127(79(9)214)204-148(247)104(55-82-26-16-13-17-27-82)197-155(254)126(78(8)213)202-121(222)68-176-131(230)95(41-44-117(161)218)184-152(251)113(71-211)199-143(242)106(59-86-67-171-73-177-86)179-129-115(207(260)261)60-87(206(258)259)61-116(129)208(262)263/h12-19,24-29,33-40,60-61,66-67,73-80,92-114,125-128,175,179,209-217H,20-23,30-32,41-59,62-65,68-72H2,1-11H3,(H2,161,218)(H2,162,219)(H2,163,220)(H2,164,221)(H,171,177)(H,176,230)(H,178,231)(H,180,229)(H,181,232)(H,182,249)(H,183,250)(H,184,251)(H,185,237)(H,186,253)(H,187,239)(H,188,241)(H,189,233)(H,190,244)(H,191,243)(H,192,235)(H,193,236)(H,194,234)(H,195,238)(H,196,252)(H,197,254)(H,198,240)(H,199,242)(H,200,245)(H,201,255)(H,202,222)(H,203,246)(H,204,247)(H,205,248)(H,223,224)(H,225,226)(H,227,228)(H,256,257)(H4,165,166,172)(H4,167,168,173)(H4,169,170,174)/t77-,78+,79+,80+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,125-,126-,127-,128-/m0/s1

InChI Key:

RSMLUCBRACMACF-FPMGPJMOSA-N

Complexity:

8980  

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

1  

Defined Atom Stereocenter Count:

31  

Defined Bond Stereocenter Count:

0

Exact Mass:

3734.627g/mol

Formal Charge:

0

Heavy Atom Count:

264  

Hydrogen Bond Acceptor Count:

61  

Hydrogen Bond Donor Count:

56  

Isotope Atom Count:

0

Molecular Weight:

3735.925g/mol

Monoisotopic Mass:

3733.624g/mol

Rotatable Bond Count:

118  

Topological Polar Surface Area:

1730A^2

Undefined Atom Stereocenter Count:

0

Undefined Bond Stereocenter Count:

0

XLogP3:

-10.3