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196078-30-5

Basic Information
CAS No.: 196078-30-5
Name: Pramlintide acetate
Molecular Structure:
Molecular Structure of 196078-30-5 (Pramlintide acetate)
Formula: C171H267N51O53S2.x(C2H4O2).x(H2O)
Molecular Weight: 3949.39
Synonyms: Pramlintideacetate hydrate;Amylin(human), 25-L-proline-28-L-proline-29-L-proline-, acetate (salt), hydrate (9CI);
EINECS:
Density:
Melting Point:
Boiling Point:
Flash Point:
Solubility:
Appearance:
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 1768.24000
LogP: -3.45320
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Specification

1. Introduction of Pramlintide acetate
Pramlintide acetate is an organic compound. The systematic name of this chemical is 25-L-proline-28-L-proline-29-L-proline-, acetate (salt), hydrate. Pramlintide acetate belongs to Peptide; Amino Acids & Derivatives; Bases & Related Reagents; Drug Analogues; Heterocycles; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals. The classification code are Antidiabetic; Treatment of metabolic disorders; Treatment of metabolic disorders, antidiabetic. It is also named as Pramlintide acetate hydrate. Pramlintide acetate is soluble in water.

2. Properties of Pramlintide acetate
Physical properties about Pramlintide acetate are:
(1)XLogP3-AA: -16.7; (2)H-Bond Donor: 58; (3)H-Bond Acceptor: 59; (4)Rotatable Bond Count: 122; (5)Tautomer Count: 1001; (6)Exact Mass: 3949.93968; (7)MonoIsotopic Mass: 3948.936325; (8)Topological Polar Surface Area: 1690; (9)Heavy Atom Count: 277; (10)Formal Charge: 0; (11)Complexity: 9620; (12)Isotope Atom Count: 0; (13)Defined Atom Stereocenter Count: 41; (14)Undefined Atom Stereocenter Count: 0; (15)Defined Bond Stereocenter Count: 0; (16)Undefined Bond Stereocenter Count: 0; (17)Covalently-Bonded Unit Count: 1.

3. Structure Descriptors of Pramlintide acetate
People can use the following data to convert to the molecule structure. 
(1)Smiles:CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N
(2)InChI:InChI=1S/C171H269N51O53S2/c1-21-81(12)130(163(268)207-110(56-78(6)7)169(274)222-53-33-42-118(222)170(275)221-52-32-41-117(221)160(265)219-135(89(20)230)167(272)206-109(66-125(180)238)151(256)212-128(79(8)9)161(266)186-68-126(239)192-111(70-223)154(259)203-107(64-123(178)236)152(257)218-134(88(19)229)166(271)195-98(136(181)241)57-92-43-45-94(231)46-44-92)214-159(264)116-40-31-51-220(116)127(240)69-187-141(246)101(58-90-34-24-22-25-35-90)199-148(253)105(62-121(176)234)201-149(254)106(63-122(177)235)202-155(260)112(71-224)209-156(261)113(72-225)208-146(251)103(60-93-67-184-75-188-93)205-162(267)129(80(10)11)213-150(255)100(55-77(4)5)198-145(250)102(59-91-36-26-23-27-37-91)200-147(252)104(61-120(175)233)196-137(242)82(13)189-144(249)99(54-76(2)3)197-142(247)96(39-30-50-185-171(182)183)193-143(248)97(47-48-119(174)232)194-165(270)132(86(17)227)215-138(243)83(14)190-157(262)114(73-276)211-168(273)133(87(18)228)216-139(244)84(15)191-164(269)131(85(16)226)217-153(258)108(65-124(179)237)204-158(263)115(74-277)210-140(245)95(173)38-28-29-49-172/h22-27,34-37,43-46,67,75-89,95-118,128-135,223-231,276-277H,21,28-33,38-42,47-66,68-74,172-173H2,1-20H3,(H2,174,232)(H2,175,233)(H2,176,234)(H2,177,235)(H2,178,236)(H2,179,237)(H2,180,238)(H2,181,241)(H,184,188)(H,186,266)(H,187,246)(H,189,249)(H,190,262)(H,191,269)(H,192,239)(H,193,248)(H,194,270)(H,195,271)(H,196,242)(H,197,247)(H,198,250)(H,199,253)(H,200,252)(H,201,254)(H,202,260)(H,203,259)(H,204,263)(H,205,267)(H,206,272)(H,207,268)(H,208,251)(H,209,261)(H,210,245)(H,211,273)(H,212,256)(H,213,255)(H,214,264)(H,215,243)(H,216,244)(H,217,258)(H,218,257)(H,219,265)(H4,182,183,185)/t81-,82-,83-,84-,85+,86+,87+,88+,89+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,128-,129-,130-,131-,132-,133-,134-,135-/m0/s1
(3)InChIKey: NRKVKVQDUCJPIZ-MKAGXXMWSA-N
(4)Canonical SMILES : CCC(C)C(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)N)NC(=O)C4CCCN4C(=O)CNC(=O)C(CC5=CC=CC=C5)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC6=CN=CN6)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC7=CC=CC=C7)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CS)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(CS)NC(=O)C(CCCCN)N
(5)Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N)NC(=O)[C@@H]4CCCN4C(=O)CNC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC6=CN=CN6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)N

4. Uses of Pramlintide acetate
Pramlintide acetate is an analogue of human amylin used in the treatment of insulin dependent diabetes. Pramlintide acetate injection is an antihyperglycemic drug for use in patients with diabetes treated with insulin.