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181477-43-0

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Basic Information
CAS No.: 181477-43-0
Name: L-Isoleucyl-L-methionyl-L-alpha-aspartyl-L-glutaminyl-L-valyl-L-prolyl-L-phenylalanyl-L-seryl-L-valine
Molecular Structure:
Molecular Structure of 181477-43-0 (L-Isoleucyl-L-methionyl-L-alpha-aspartyl-L-glutaminyl-L-valyl-L-prolyl-L-phenylalanyl-L-seryl-L-valine)
Formula: C47H74N10O14S
Molecular Weight: 1035.21
Synonyms: L-Valine,N-[N-[N-[1-[N-[N2-[N-(N-L-isoleucyl-L-methionyl)-L-a-aspartyl]-L-glutaminyl]-L-valyl]-L-prolyl]-L-phenylalanyl]-L-seryl]-;115: PN: WO03070752 SEQID: 1 claimed sequence;11: PN: WO2008039974 SEQID: 67 claimed protein;13: PN: WO2009112792 SEQID: 15claimed protein;146: PN: WO2004071457 PAGE: 38 claimed sequence;10: PN: US20040191260 SEQID: 10 unclaimed sequence;10: PN: US20060083735SEQID: 10 unclaimed sequence;16: PN:WO2005028505 SEQID: 16 claimed sequence;170: PN: WO0178655 SEQID: 23 claimedsequence;1812: PN: WO03040165 TABLE: 15 claimed protein;18: PN: WO2008120202SEQID: 4 claimed sequence;1: PN: CN101461942 PAGE: 2 claimed sequence;1: PN:US20030003535 SEQID: 1 unclaimed sequence;1: PN: WO0172768 SEQID: 1 unclaimedsequence;22: PN: WO2008058396SEQID: 21 unclaimed sequence;22: PN: WO2009026547 SEQID: 36 unclaimed protein;27: PN: WO2008097817 SEQID: 27 unclaimed protein;28: PN: US20080219947 SEQID:4 claimed sequence;2: PN: FR2931163 SEQID: 2 unclaimed protein;1: PN: WO03086459 PAGE: 33 claimed sequence;2: PN:WO2009089260 SEQID: 3 unclaimed protein;2: PN: WO2009138489 SEQID: 2 unclaimedsequence;324: PN: WO03062262 SEQID: 324 unclaimed sequence;32: PN:WO2009125395 SEQID: 41 unclaimed protein;33: PN: US20060246095 SEQID: 16claimed sequence;33: PN: US20070166322 SEQID: 5 claimed sequence;36: PN: US20090233318 SEQID: 36 unclaimed sequence;36: PN:US20090304679 SEQID: 36 claimed protein;36: PN: WO2009108372 SEQID: 36 claimedsequence;3: PN: WO0194944 SEQID: 45 claimed protein;3: PN: WO2009148915SEQID: 3 unclaimed sequence;41: PN: WO2009033276 SEQID: 59 unclaimed protein;42: PN: WO02094981 SEQID: 42 claimed sequence;44: PN: US20050053918 SEQID: 42claimed sequence;44: PN: WO2008116937 TABLE: 3 unclaimed sequence;354: PN:US7420037 SEQID: 363 claimed protein;36: PN: US20090075304 SEQID: 36 unclaimedsequence;49: PN:US20050215501 SEQID: 40 unclaimed sequence;4: PN: US20090117153 SEQID: 4claimed sequence;4: PN: WO03068201 SEQID: 2 claimed sequence;
Density: 1.291 g/cm3
Boiling Point: 1450.7 °C at 760 mmHg
Flash Point: 831.1 °C
PSA: 413.25000
LogP: 1.94410
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Specification

The IUPAC name of Disomotide is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid. With the CAS registry number 181477-43-0, it is also named as (186-L-Methionine)melanocyte protein Pmel 17 (human melanoma-associated ME20 antigen)-(185-193)-peptide. The product's classification code is Melanoma Peptide Vaccine. In addition, its molecular formula is C47H74N10O14S and molecular weight is 1035.21.

The other characteristics of Disomotide can be summarized as: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 3; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 24; (8)#H bond donors: 14; (9)#Freely Rotating Bonds: 33; (10)Polar Surface Area: 273.16 Å2; (11)Index of Refraction: 1.568; (12)Molar Refractivity: 262.44 cm3; (13)Molar Volume: 801.4 cm3; (14)Polarizability: 104.04×10-24cm3; (15)Surface Tension: 60.6 dyne/cm; (16)Density: 1.291 g/cm3; (17)Flash Point: 831.1 °C; (18)Enthalpy of Vaporization: 232.51 kJ/mol; (19)Boiling Point: 1450.7 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CO)Cc1ccccc1)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCSC)CC(=O)O)CCC(=O)N)C(C)C)CCC2
(2)InChI: InChI=1/C47H74N10O14S/c1-8-26(6)36(49)45(68)51-29(18-20-72-7)39(62)52-31(22-35(60)61)42(65)50-28(16-17-34(48)59)40(63)55-37(24(2)3)46(69)57-19-12-15-33(57)44(67)53-30(21-27-13-10-9-11-14-27)41(64)54-32(23-58)43(66)56-38(25(4)5)47(70)71/h9-11,13-14,24-26,28-33,36-38,58H,8,12,15-23,49H2,1-7H3,(H2,48,59)(H,50,65)(H,51,68)(H,52,62)(H,53,67)(H,54,64)(H,55,63)(H,56,66)(H,60,61)(H,70,71)/t26-,28-,29-,30-,31-,32-,33-,36-,37-,38-/m0/s1
(3)InChIKey: BDQMCYCLZBSYJZ-BBXCZNCNBT