Catalog Number:

AG00083X

Chemical Name:

L-Tyrosine, L-arginyl-L-arginyl-L-seryl-L-seryl-L-cysteinyl-L-phenylalanylglycylglycyl-L-arginyl-L-methionyl-L-α-aspartyl-L-arginyl-L-isoleucylglycyl-L-alanyl-L-glutaminyl-L-serylglycyl-L-leucylglycyl-L-cysteinyl-L-asparaginyl-L-seryl-L-phenylalanyl-L-arginyl-, cyclic (5→21)-disulfide

CAS Number:

102686-43-1

IUPAC Name:

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-19-(3-amino-3-oxopropyl)-49-benzyl-28-[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

InChI:

InChI=1S/C118H187N43O36S3/c1-7-59(4)92-112(195)141-49-87(170)142-60(5)93(176)146-70(32-33-84(120)167)101(184)156-78(52-162)97(180)140-50-89(172)144-72(41-58(2)3)95(178)139-51-90(173)145-82(110(193)153-75(45-85(121)168)105(188)158-79(53-163)107(190)152-74(43-62-21-12-9-13-22-62)104(187)148-68(26-17-38-135-117(128)129)99(182)155-77(113(196)197)44-63-28-30-64(166)31-29-63)56-199-200-57-83(160-109(192)81(55-165)159-108(191)80(54-164)157-100(183)67(25-16-37-134-116(126)127)147-94(177)65(119)23-14-35-132-114(122)123)111(194)151-73(42-61-19-10-8-11-20-61)96(179)138-47-86(169)137-48-88(171)143-66(24-15-36-133-115(124)125)98(181)150-71(34-40-198-6)102(185)154-76(46-91(174)175)106(189)149-69(103(186)161-92)27-18-39-136-118(130)131/h8-13,19-22,28-31,58-60,65-83,92,162-166H,7,14-18,23-27,32-57,119H2,1-6H3,(H2,120,167)(H2,121,168)(H,137,169)(H,138,179)(H,139,178)(H,140,180)(H,141,195)(H,142,170)(H,143,171)(H,144,172)(H,145,173)(H,146,176)(H,147,177)(H,148,187)(H,149,189)(H,150,181)(H,151,194)(H,152,190)(H,153,193)(H,154,185)(H,155,182)(H,156,184)(H,157,183)(H,158,188)(H,159,191)(H,160,192)(H,161,186)(H,174,175)(H,196,197)(H4,122,123,132)(H4,124,125,133)(H4,126,127,134)(H4,128,129,135)(H4,130,131,136)/t59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,92-/m0/s1

InChI Key:

XMTSAHHZXZQHBE-VYYHEFJRSA-N

Complexity:

6430  

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

1  

Defined Atom Stereocenter Count:

22  

Defined Bond Stereocenter Count:

0

Exact Mass:

2879.332g/mol

Formal Charge:

0

Heavy Atom Count:

200  

Hydrogen Bond Acceptor Count:

45  

Hydrogen Bond Donor Count:

50  

Isotope Atom Count:

0

Molecular Weight:

2880.239g/mol

Monoisotopic Mass:

2878.329g/mol

Rotatable Bond Count:

68  

Topological Polar Surface Area:

1400A^2

Undefined Atom Stereocenter Count:

0

Undefined Bond Stereocenter Count:

0

XLogP3:

-14.7