CAS No.77739-21-0,BETA-NEOENDORPHIN Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	77739-21-0
Name:	BETA-NEOENDORPHIN

Formula:	C₅₄H₇₇N₁₃O₁₂
Molecular Weight:	1100.27
Synonyms:	8: PN: WO2005114217 SEQID: 104 unclaimedsequence;L-Proline, 1-[N-[N2-[N2-[N-[N-[N-(N-L-tyrosylglycyl)glycyl]-L-phenylalanyl]-L-leucyl]-L-arginyl]-L-lysyl]-L-tyrosyl]-;b-Neoendorphin (pig);b-neo-endorphin (Bos taurus);a-Neoendorphin (pig),10-de-L-lysine-;10: PN: WO2007025286 SEQID: 9 unclaimed sequence;11: PN:WO2008011381 SEQID: 67 unclaimed sequence;120: PN: US20090048431 SEQID: 119claimed sequence;12: PN: WO2004073646 TABLE: 3 unclaimed sequence;141: PN:WO2008125902 SEQID: 131 unclaimed sequence;143: PN: WO0069900 SEQID: 808unclaimed sequence;19: PN: WO2008008805 SEQID: 19 unclaimed protein;22: PN:WO2007106799 SEQID: 119 unclaimed sequence;53: PN: US20030119021 SEQID: 21unclaimed sequence;5: PN: WO2005097158 SEQID: 5 unclaimed sequence;657: PN:US20090175821 SEQID: 808 claimed protein;68: PN: US20090104234 SEQID: 68unclaimed protein;6: PN: WO2004075843 PAGE: 5 unclaimed sequence;7: PN:WO2008052043 SEQID: 6 claimed protein;
Density:	1.4 g/cm³
PSA:	418.21000
LogP:	3.88910

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Specification

The b-Neoendorphin (human) (9CI), with the CAS registry number 77739-21-0, has the systematic name of L-tyrosylglycylglycyl-L-phenylalanyl-L-leucyl-N5-(diaminomethylidene)-L-ornithyl-L-lysyl-L-tyrosyl-L-proline. And the molecular formula of the chemical is C₅₄H₇₇N₁₃O₁₂.

The characteristics of b-Neoendorphin (human) (9CI) are as followings: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.89; (4)ACD/LogD (pH 7.4): -2.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 25; (10)#H bond donors: 18; (11)#Freely Rotating Bonds: 36; (12)Polar Surface Area: 232.56 Å²; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 287.13 cm³; (15)Molar Volume: 784.6 cm³; (16)Polarizability: 113.83×10^-24cm³; (17)Surface Tension: 61.1 dyne/cm; (18)Density: 1.4 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@H]4N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)Cc2ccccc2)CC(C)C)CCC/N=C(\N)N)CCCCN)Cc3ccc(O)cc3)CCC4
(2)InChI: InChI=1/C54H77N13O12/c1-32(2)26-41(65-51(76)42(28-33-10-4-3-5-11-33)62-46(71)31-60-45(70)30-61-47(72)38(56)27-34-15-19-36(68)20-16-34)50(75)64-40(13-8-24-59-54(57)58)48(73)63-39(12-6-7-23-55)49(74)66-43(29-35-17-21-37(69)22-18-35)52(77)67-25-9-14-44(67)53(78)79/h3-5,10-11,15-22,32,38-44,68-69H,6-9,12-14,23-31,55-56H2,1-2H3,(H,60,70)(H,61,72)(H,62,71)(H,63,73)(H,64,75)(H,65,76)(H,66,74)(H,78,79)(H4,57,58,59)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
(3)InChIKey: RTXIYIQLESPXIV-VLOLPVCOBE