Nesiritide acetate

Structural Information

Molecular Formula

C₁₄₃H₂₄₄N₅₀O₄₂S₄

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CCCNC(=N)N)CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CO)N

InChI

InChI=1S/C143H244N50O42S4/c1-13-76(10)112(137(232)180-86(36-26-48-161-143(155)156)122(217)183-93(56-109(206)207)128(223)178-88(40-50-236-11)124(219)173-81(30-17-20-42-144)119(214)174-83(32-19-22-44-146)125(220)190-111(75(8)9)136(231)184-91(53-73(4)5)127(222)176-84(34-24-46-159-141(151)152)121(216)175-85(35-25-47-160-142(153)154)123(218)185-94(139(234)235)55-78-57-157-71-167-78)192-132(227)99(68-199)188-131(226)98(67-198)187-130(225)97(66-197)186-129(224)96(65-196)171-107(204)61-163-114(209)90(52-72(2)3)169-105(202)59-166-117(212)100-69-238-239-70-101(133(228)182-92(54-77-28-15-14-16-29-77)115(210)164-58-104(201)168-80(118(213)189-100)33-23-45-158-140(149)150)172-108(205)62-165-116(211)95(64-195)170-106(203)60-162-113(208)87(38-39-103(148)200)181-135(230)110(74(6)7)191-126(221)89(41-51-237-12)177-120(215)82(31-18-21-43-145)179-134(229)102-37-27-49-193(102)138(233)79(147)63-194/h14-16,28-29,57,71-76,79-102,110-112,194-199H,13,17-27,30-56,58-70,144-147H2,1-12H3,(H2,148,200)(H,157,167)(H,162,208)(H,163,209)(H,164,210)(H,165,211)(H,166,212)(H,168,201)(H,169,202)(H,170,203)(H,171,204)(H,172,205)(H,173,219)(H,174,214)(H,175,216)(H,176,222)(H,177,215)(H,178,223)(H,179,229)(H,180,232)(H,181,230)(H,182,228)(H,183,217)(H,184,231)(H,185,218)(H,186,224)(H,187,225)(H,188,226)(H,189,213)(H,190,220)(H,191,221)(H,192,227)(H,206,207)(H,234,235)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161)/t76-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-/m0/s1

InChIKey

UIGRUKVAOPEVCA-OAQDCNSJSA-N

Compound name

(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(4R,7S,13S,16R)-16-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-13-benzyl-7-(3-carbamimidamidopropyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-(1H-imidazol-4-yl)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-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Related CIDs

• CID 71306940
• CID 139211146