Catalog Number:

AG000EOL

Chemical Name:

Brain natriuretic peptide-26 (swine) (9CI)

CAS Number:

114547-28-3

IUPAC Name:

(3S)-3-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/C120H198N42O36S2/c1-13-62(12)94-113(195)142-51-88(170)145-82(54-165)110(192)153-74(40-59(6)7)107(189)160-81(53-164)99(181)140-48-87(169)144-72(38-57(2)3)96(178)138-49-89(171)147-84(112(194)155-77(45-85(122)167)109(191)161-93(61(10)11)114(196)157-75(41-60(8)9)105(187)150-68(25-18-34-134-117(125)126)101(183)149-70(27-20-36-136-119(129)130)103(185)158-79(115(197)198)43-64-29-31-65(166)32-30-64)56-200-199-55-83(146-90(172)50-141-98(180)80(52-163)159-95(177)66(121)44-91(173)174)111(193)154-76(42-63-22-15-14-16-23-63)97(179)139-47-86(168)143-67(24-17-33-133-116(123)124)100(182)148-69(26-19-35-135-118(127)128)102(184)152-73(39-58(4)5)106(188)156-78(46-92(175)176)108(190)151-71(104(186)162-94)28-21-37-137-120(131)132/h14-16,22-23,29-32,57-62,66-84,93-94,163-166H,13,17-21,24-28,33-56,121H2,1-12H3,(H2,122,167)(H,138,178)(H,139,179)(H,140,181)(H,141,180)(H,142,195)(H,143,168)(H,144,169)(H,145,170)(H,146,172)(H,147,171)(H,148,182)(H,149,183)(H,150,187)(H,151,190)(H,152,184)(H,153,192)(H,154,193)(H,155,194)(H,156,188)(H,157,196)(H,158,185)(H,159,177)(H,160,189)(H,161,191)(H,162,186)(H,173,174)(H,175,176)(H,197,198)(H4,123,124,133)(H4,125,126,134)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)/t62-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,93-,94-/m0/s1

InChI Key:

XDUBCYDPVVBFSE-CVWICPBCSA-N

Complexity:

6440  

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

1  

Defined Atom Stereocenter Count:

22  

Defined Bond Stereocenter Count:

0

Exact Mass:

2868.443g/mol

Formal Charge:

0

Heavy Atom Count:

200  

Hydrogen Bond Acceptor Count:

44  

Hydrogen Bond Donor Count:

49  

Isotope Atom Count:

0

Molecular Weight:

2869.282g/mol

Monoisotopic Mass:

2867.44g/mol

Rotatable Bond Count:

68  

Topological Polar Surface Area:

1350A^2

Undefined Atom Stereocenter Count:

0

Undefined Bond Stereocenter Count:

0

XLogP3:

-10.6