Catalog Number:

AG000E5M

Chemical Name:

L-Tyrosine, L-seryl-L-prolyl-L-lysyl-L-threonyl-L-methionyl-L-arginyl-L-α-aspartyl-L-serylglycyl-L-cysteinyl-L-phenylalanylglycyl-L-arginyl-L-arginyl-L-leucyl-L-α-aspartyl-L-arginyl-L-isoleucylglycyl-L-seryl-L-leucyl-L-serylglycyl-L-leucylglycyl-L-cysteinyl-L-asparaginyl-L-valyl-L-leucyl-L-arginyl-L-arginyl-, cyclic (10→26)-disulfide

CAS Number:

117345-87-6

IUPAC Name:

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-[[2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,43S,49S,52R)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-49-benzyl-28-[(2S)-butan-2-yl]-31,40,43-tris(3-carbamimidamidopropyl)-34-(carboxymethyl)-16,22-bis(hydroxymethyl)-10,19,37-tris(2-methylpropyl)-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-hexadecazacyclotripentacont-52-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

InChI:

InChI=1S/C149H250N52O44S3/c1-15-77(12)115-139(240)175-65-109(211)178-102(69-205)135(236)189-93(54-74(6)7)131(232)196-100(67-203)119(220)173-62-108(210)177-91(52-72(2)3)117(218)171-63-110(212)180-104(137(238)191-96(58-106(152)208)134(235)198-114(76(10)11)140(241)194-94(55-75(8)9)129(230)184-85(32-22-45-166-145(155)156)122(223)182-88(35-25-48-169-148(161)162)125(226)195-99(143(244)245)57-80-38-40-81(207)41-39-80)71-248-247-70-103(179-111(213)64-174-120(221)101(68-204)197-133(234)98(60-113(216)217)192-124(225)87(34-24-47-168-147(159)160)183-126(227)90(42-51-246-14)187-141(242)116(78(13)206)200-128(229)84(30-19-20-43-150)186-138(239)105-37-27-50-201(105)142(243)82(151)66-202)136(237)190-95(56-79-28-17-16-18-29-79)118(219)172-61-107(209)176-83(31-21-44-165-144(153)154)121(222)181-86(33-23-46-167-146(157)158)123(224)188-92(53-73(4)5)130(231)193-97(59-112(214)215)132(233)185-89(127(228)199-115)36-26-49-170-149(163)164/h16-18,28-29,38-41,72-78,82-105,114-116,202-207H,15,19-27,30-37,42-71,150-151H2,1-14H3,(H2,152,208)(H,171,218)(H,172,219)(H,173,220)(H,174,221)(H,175,240)(H,176,209)(H,177,210)(H,178,211)(H,179,213)(H,180,212)(H,181,222)(H,182,223)(H,183,227)(H,184,230)(H,185,233)(H,186,239)(H,187,242)(H,188,224)(H,189,236)(H,190,237)(H,191,238)(H,192,225)(H,193,231)(H,194,241)(H,195,226)(H,196,232)(H,197,234)(H,198,235)(H,199,228)(H,200,229)(H,214,215)(H,216,217)(H,244,245)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)(H4,159,160,168)(H4,161,162,169)(H4,163,164,170)/t77-,78+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,114-,115-,116-/m0/s1

InChI Key:

REIZCGMXQDPCLB-JJUAJPTCSA-N

Complexity:

8220  

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

1  

Defined Atom Stereocenter Count:

29  

Defined Bond Stereocenter Count:

0

Exact Mass:

3568.812g/mol

Formal Charge:

0

Heavy Atom Count:

248  

Hydrogen Bond Acceptor Count:

55  

Hydrogen Bond Donor Count:

60  

Isotope Atom Count:

0

Molecular Weight:

3570.139g/mol

Monoisotopic Mass:

3567.809g/mol

Rotatable Bond Count:

93  

Topological Polar Surface Area:

1670A^2

Undefined Atom Stereocenter Count:

0

Undefined Bond Stereocenter Count:

0

XLogP3:

-16.2