Related Searches: Bivalirudin

Bivalirudin(CAS No. 128270-60-0)

Bivalirudin C98H138N24O33 (cas 128270-60-0) Molecular Structure

128270-60-0 Structure

Identification and Related Records

【Name】
Bivalirudin
【CAS Registry number】
128270-60-0
【Synonyms】
L-Leucine,D-phenylalanyl-L-prolyl-L-arginyl-L-prolylglycylglycylglycylglycyl-L-asparaginylglycyl-L-a-aspartyl-L-phenylalanyl-L-a-glutamyl-L-a-glutamyl-L-isoleucyl-L-prolyl-L-a-glutamyl-L-a-glutamyl-L-tyrosyl-
126:PN: WO2004076484 PAGE: 31 claimed protein
Angiomax
BG 8967
Hirulog
Hirulog 1
Bivalirudin Trifluoroacetate
【Molecular Formula】
C98H138N24O33 (Products with the same molecular formula)
【Molecular Weight】
2180.29
【Inchi】
InChI=1/C98H138N24O33/c1-5-52(4)82(96(153)122-39-15-23-70(122)92(149)114-60(30-34-79(134)135)85(142)111-59(29-33-78(132)133)86(143)116-64(43-55-24-26-56(123)27-25-55)89(146)118-67(97(154)155)40-51(2)3)119-87(144)61(31-35-80(136)137)112-84(141)58(28-32-77(130)131)113-88(145)63(42-54-18-10-7-11-19-54)117-90(147)66(45-81(138)139)110-76(129)50-107-83(140)65(44-71(100)124)109-75(128)49-106-73(126)47-104-72(125)46-105-74(127)48-108-91(148)68-21-13-38-121(68)95(152)62(20-12-36-103-98(101)102)115-93(150)69-22-14-37-120(69)94(151)57(99)41-53-16-8-6-9-17-53/h6-11,16-19,24-27,51-52,57-70,82,123H,5,12-15,20-23,28-50,99H2,1-4H3,(H2,100,124)(H,104,125)(H,105,127)(H,106,126)(H,107,140)(H,108,148)(H,109,128)(H,110,129)(H,111,142)(H,112,141)(H,113,145)(H,114,149)(H,115,150)(H,116,143)(H,117,147)(H,118,146)(H,119,144)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H,138,139)(H,154,155)(H4,101,102,103)/t52-,57+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,82-/m0/s1
【Canonical SMILES】
CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C4CCCN4C(=O)C(CCCNC(=N)N)NC(=O)C5CCCN5C(=O)C(CC6=CC=CC=C6)N
【Isomers smiles】
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC
(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@
H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC
(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@
H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](CC6=CC=CC=
C6)N
【MOL File】
128270-60-0.mol

Chemical and Physical Properties

【Appearance】
white to off-white powder
【Density】
1.52 g/cm3
【Refractive Index】
1.675
【Computed Properties】
Molecular Weight:2180.28532 [g/mol]
Molecular Formula:C98H138N24O33
XLogP3-AA:-7.1
H-Bond Donor:28
H-Bond Acceptor:35
Rotatable Bond Count:67
Tautomer Count:1001
Exact Mass:2179.989168
MonoIsotopic Mass:2178.985813
Topological Polar Surface Area:902
Heavy Atom Count:155
Formal Charge:0
Complexity:4950
Isotope Atom Count:0
Defined Atom Stereocenter Count:16
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1

Safety and Handling

【Specification】

The CAS Register Number of Bivalirudin is 128270-60-0.The chemical synonyms of Bivalirudin (CAS NO.128270-60-0) are D-Phenylalanyl-L-prolyl-L-arginyl-L-prolylglycylglycylglycylglycyl-L-asparaginylglycyl-L-alpha-aspartyl-L-phenylalanyl-L-alpha-glutamyl-L-alpha-glutamyl-L-isoleucyl-L-prolyl-L-alpha-glutamyl-L-alpha-glutamyl-L-tyrosyl-L-leucine ; Hirulog-1 ; and Hirulog-8 .
?Bivalirudin (CAS NO.128270-60-0)?is a specific and reversible direct thrombin inhibitor (DTI) .Chemically, it is a synthetic congener of the naturally occurring drug hirudin (found in the saliva of the medicinal leech Hirudo medicinalis).?It is a DTI which overcomes many limitations seen with indirect thrombin inhibitors, such as heparin.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Endogenous factors and drugs that directly inhibit the action of THROMBIN, usually by blocking its enzymatic activity. They are distinguished from INDIRECT THROMBIN INHIBITORS, such as HEPARIN, which act by enhancing the inhibitory effects of antithrombins.

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