CAS No.114471-18-0,Nesiritide acetate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	114471-18-0
Name:	Nesiritide acetate

Formula:	C₁₄₃H₂₄₄N₅₀O₄₂S₄
Molecular Weight:	3464.04
Synonyms:	B-Type natriuretic peptide;Brain natriuretic factor;Natriureticfactor, brain;Atrial natriuretic peptide B;Brain natriureticpeptide;
Density:	1.529 g/cm³
Appearance:	powder
PSA:	1613.94000
LogP:	-1.27910

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Specification

The Nesiritide Acetate is a peptide that is secreted by the brain and the heart atria. The systematic name of this chemical is (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-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-methyl-butanoyl]amino]-5-oxo-pentanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-40-(4-aminobutyl)-49-benzyl-34-(carboxymethyl)-31,43-bis(3-guanidinopropyl)-16,19,22,25-tetrakis(hydroxymethyl)-10-isobutyl-28-[(1S)-1-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-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoic acid. With the CAS registry number 114471-18-0, it is also named as Natriuretic peptide, brain. The product's categories are Amino Acid Derivatives and Peptide. What's more, the molecular formula is C₁₄₃H₂₄₄N₅₀O₄₂S₄ and the molecular weight is 3464.04. In addition, Nesiritide Acetate is stored mainly in cardiac ventricular myocardium. It can cause natriuresis; diuresis; vasodilation; and inhibits secretion of renin and aldosterone.

The other characteristics of Nesiritide Acetate can be summarized as: (1)# of Rule of 5 Violations: 3; (2)#H bond acceptors: 92; (3)#H bond donors: 65; (4)#Freely Rotating Bonds: 97; (5)Polar Surface Area: 1613.94 Å²; (6)Index of Refraction: 1.679; (7)Molar Refractivity: 855.062 cm³; (8)Molar Volume: 2265.808 cm³; (9)Polarizability: 338.973×10^-24 cm³; (10)Surface Tension: 69.458 dyne/cm; (11)Density: 1.529 g/cm³.

People can use the following data to convert to the molecule structure.
1. 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)Cc2ccccc2)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](Cc4c[nH]cn4)C(=O)O)CC(C)C)CO)CO)CO)CO
2. InChI:InChI=1/C143H244N50O42S4/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/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)/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
3. InChIKey:HPNRHPKXQZSDFX-OAQDCNSJBE