Catalog Number:

AG00GCTY

Chemical Name:

beta-endorphin, Trp(27)-2-nitrophenylsulfenyl chloride

CAS Number:

82114-14-5

IUPAC Name:

(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]amino]pentanedioic acid

InChI:

InChI=1S/C166H255N41O47S2/c1-17-89(9)134(161(246)190-107(49-33-38-69-171)145(230)194-117(78-126(174)215)150(235)179-91(11)139(224)191-116(77-99-83-206(121-50-26-25-44-101(99)121)256-124-53-28-27-51-122(124)207(253)254)155(240)186-104(46-30-35-66-168)143(228)183-103(45-29-34-65-167)142(227)178-82-130(219)181-111(166(251)252)60-63-132(222)223)201-162(247)135(90(10)18-2)200-140(225)92(12)180-151(236)118(79-127(175)216)193-144(229)105(47-31-36-67-169)185-154(239)115(76-97-42-23-20-24-43-97)192-152(237)112(72-86(3)4)196-163(248)137(94(14)211)203-160(245)133(88(7)8)199-156(241)113(73-87(5)6)195-159(244)123-52-39-70-205(123)165(250)138(95(15)212)204-148(233)108(58-61-125(173)214)187-157(242)119(84-208)197-146(231)106(48-32-37-68-170)184-147(232)109(59-62-131(220)221)188-158(243)120(85-209)198-164(249)136(93(13)210)202-149(234)110(64-71-255-16)189-153(238)114(75-96-40-21-19-22-41-96)182-129(218)81-176-128(217)80-177-141(226)102(172)74-98-54-56-100(213)57-55-98/h19-28,40-44,50-51,53-57,83,86-95,102-120,123,133-138,208-213H,17-18,29-39,45-49,52,58-82,84-85,167-172H2,1-16H3,(H2,173,214)(H2,174,215)(H2,175,216)(H,176,217)(H,177,226)(H,178,227)(H,179,235)(H,180,236)(H,181,219)(H,182,218)(H,183,228)(H,184,232)(H,185,239)(H,186,240)(H,187,242)(H,188,243)(H,189,238)(H,190,246)(H,191,224)(H,192,237)(H,193,229)(H,194,230)(H,195,244)(H,196,248)(H,197,231)(H,198,249)(H,199,241)(H,200,225)(H,201,247)(H,202,234)(H,203,245)(H,204,233)(H,220,221)(H,222,223)(H,251,252)/t89-,90-,91-,92-,93+,94+,95+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,123-,133-,134-,135-,136-,137-,138-/m0/s1

InChI Key:

LNOJFGGCJUUZFQ-GLDVEGGYSA-N

Complexity:

8360  

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

1  

Defined Atom Stereocenter Count:

33  

Defined Bond Stereocenter Count:

0

Exact Mass:

3639.83g/mol

Formal Charge:

0

Heavy Atom Count:

256  

Hydrogen Bond Acceptor Count:

55  

Hydrogen Bond Donor Count:

47  

Isotope Atom Count:

0

Molecular Weight:

3641.226g/mol

Monoisotopic Mass:

3638.827g/mol

Rotatable Bond Count:

120  

Topological Polar Surface Area:

1480A^2

Undefined Atom Stereocenter Count:

0

Undefined Bond Stereocenter Count:

0

XLogP3:

-11.5