Natriuretic Peptide, Brain

Synopsis, Chemistry

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Also known as: 189032-40-4, Unii-el5u85ukd2, Nesiritide citrate [usan], El5u85ukd2, Natriuretic factor-32 (human brain clone lambdahbnp57), 2-hydroxy-1,2,3-propanetricarboxylate (salt), Brain natriuretic peptide-32 (human), 2-hydroxy-1,2,3-propanetricarboxylate (salt)

Molecular Formula

C₁₄₉H₂₅₂N₅₀O₄₉S₄

Molecular Weight

3656.2 g/mol

InChI Key

OVGROODTNJWFAQ-INJFIXSDSA-N

1 2D Structure

Natriuretic Peptide, Brain

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(4R,10S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,49S,52R)-52-[[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]-40-(4-aminobutyl)-49-benzyl-28-[(2S)-butan-2-yl]-31,43-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16,19,22,25-tetrakis(hydroxymethyl)-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]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

2.1.2 InChI

InChI=1S/C143H244N50O42S4.C6H8O7/c1-13-76(10)112-137(232)189-99(68-199)131(226)188-98(67-198)130(225)187-97(66-197)129(224)186-96(65-196)117(212)166-59-105(202)169-90(52-72(2)3)114(209)163-61-107(204)171-100(132(227)177-83(32-19-22-44-146)124(219)190-111(75(8)9)136(231)184-91(53-73(4)5)127(222)175-84(34-24-46-159-141(151)152)121(216)174-85(35-25-47-160-142(153)154)122(217)185-94(139(234)235)55-78-57-157-71-167-78)69-238-239-70-101(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)179-120(215)82(31-18-21-43-145)180-134(229)102-37-27-49-193(102)138(233)79(147)63-194)133(228)182-92(54-77-28-15-14-16-29-77)115(210)164-58-104(201)168-80(33-23-45-158-140(149)150)118(213)173-81(30-17-20-42-144)119(214)178-88(40-50-236-11)123(218)183-93(56-109(206)207)128(223)176-86(125(220)192-112)36-26-48-161-143(155)156;7-3(8)1-6(13,5(11)12)2-4(9)10/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,173,213)(H,174,216)(H,175,222)(H,176,223)(H,177,227)(H,178,214)(H,179,215)(H,180,229)(H,181,230)(H,182,228)(H,183,218)(H,184,231)(H,185,217)(H,186,224)(H,187,225)(H,188,226)(H,189,232)(H,190,219)(H,191,221)(H,192,220)(H,206,207)(H,234,235)(H4,149,150,158)(H4,151,152,159)(H4,153,154,160)(H4,155,156,161);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/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

2.1.3 InChI Key

OVGROODTNJWFAQ-INJFIXSDSA-N

2.1.4 Canonical SMILES

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCCN)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(CO)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CN=CN4)C(=O)O)CC(C)C)CO)CO)CO)CO.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCCN)CCCNC(=N)N)CC2=CC=CC=C2)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]3CCCN3C(=O)[C@H](CO)N)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](CC4=CN=CN4)C(=O)O)CC(C)C)CO)CO)CO)CO.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 189032-40-4

2. Unii-el5u85ukd2

3. Nesiritide Citrate [usan]

4. El5u85ukd2

5. Natriuretic Factor-32 (human Brain Clone Lambdahbnp57), 2-hydroxy-1,2,3-propanetricarboxylate (salt)

6. Brain Natriuretic Peptide-32 (human), 2-hydroxy-1,2,3-propanetricarboxylate (salt)

7. L-seryl-l-prolyl-l-lysyl-l-methionyl-l-valyl-l-glutaminylglycyl-l-serylglycyl-l-cysteinyl-l-phenylalanylglycyl-l-arginyl-l-lysyl-l-methionyl-l-aspartyl-l-arginyl-l-isoleucyl-l-seryl-l-seryl-l-seryl-l-serylglycyl-l-leucylglycyl-l-cysteinyl-l-lysyl-l-valyl-l-leucyl-l-arginyl-l-arginyl-l-histidine Cyclic(10-26) - Disulfide Citrate (salt)

2.3 Create Date

2012-03-21

3 Chemical and Physical Properties

Molecular Formula	C₁₄₉H₂₅₂N₅₀O₄₉S₄
Molecular Weight	3656.2 g/mol
Hydrogen Bond Donor Count	60
Hydrogen Bond Acceptor Count	62
Rotatable Bond Count	96
Exact Mass	3654.7680641 g/mol
Monoisotopic Mass	3653.7647093 g/mol
Topological Polar Surface Area	1750 Å²
Heavy Atom Count	252
Formal Charge	0
Complexity	7970
Isotope Atom Count	0
Defined Atom Stereocenter Count	28
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2