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