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| CAS No.: | 272105-42-7 |
|---|---|
| Name: | Disitertide |
| Molecular Structure: | |
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| Formula: | C68H109N17O22S2 |
| Molecular Weight: | 1580.82 |
| Synonyms: | 105:PN: WO0031135 PAGE: 31 claimed sequence;12: PN: WO2008140594 SEQID: 14unclaimed sequence;1: PN: US20070207965 SEQID: 1 claimed sequence;39: PN:WO2009150284 SEQID: 4 unclaimed sequence;Disitertide;L-Threonyl-L-seryl-L-leucyl-L-alpha-aspartyl-L-alanyl-L-seryl-L-isoleucyl-L-isoleucyl-L-tryptophyl-L-alanyl-L-methionyl-L-methionyl-L-glutaminyl-L-asparagine; |
| Density: | 1.327 g/cm3 |
| Boiling Point: | 1968.718 °C at 760 mmHg |
| Flash Point: | 1144.439 °C |
| PSA: | 692.18000 |
| LogP: | 1.27260 |
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Specification
The CAS register number of Disitertide is 272105-42-7. It also can be called as L-Asparagine,L-threonyl-L-seryl-L-leucyl-L-a-aspartyl-L-alanyl-L-seryl-L-isoleucyl-L-isoleucyl-L-tryptophyl-L-alanyl-L-methionyl-L-methionyl-L-glutaminyl- and the systematic name about this chemical is L-threonyl-L-seryl-L-leucyl-L-α-aspartyl-L-alanyl-L-seryl-L-isoleucyl-L-isoleucyl-L-tryptophyl-L-alanyl-L-methionyl-L-methionyl-L-glutaminyl-L-asparagine. The molecular formula about this chemical is C68H109N17O22S2 and the molecular weight is 1580.82.
Physical properties about Disitertide are: (1)ACD/LogP: -1.50; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -4; (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: 39; (10)#H bond donors: 25; (11)#Freely Rotating Bonds: 55; (12)Polar Surface Area: 692.18Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 397.552 cm3; (15)Molar Volume: 1191.003 cm3; (16)Polarizability: 157.602x10-24cm3; (17)Surface Tension: 61.064 dyne/cm; (18)Enthalpy of Vaporization: 341.503 kJ/mol; (19)Boiling Point: 1968.718 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@H](C(=O)O)CC(=O)N)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@H](O)C )CO)CC(C)C)CC(=O)O)C)CO)[C@@H](C)CC)[C@@H](C)CC)Cc2c1ccccc1nc2)C)CCSC)CCSC)CCC(=O)N
(2)InChI: InChI=1/C68H109N17O22S2/c1-12-32(5)53(85-67(105)54(33(6)13-2)84-64(102)48(30-87)82-56(94)35(8)74-61(99)45(27-51(91)92)79-62(100)43(24-31(3)4)78-63(101)47(29-86)83-65(103)52(71)36(9)88)66(104)80-44(25-37-28-72-39-17-15-14-16-38(37)39)60(98)73-34(7)55(93)75-41(20-22-108-10)58(96)77-42(21-23-109-11)59(97)76-40(18-19-49(69)89)57(95)81-46(68(106)107)26-50(70)90/h14-17,28,31-36,40-48,52-54,72,86-88H,12-13,18-27,29-30,71H2,1-11H3,(H2,69,89)(H2,70,90)(H,73,98)(H,74,99)(H,75,93)(H,76,97)(H,77,96)(H,78,101)(H,79,100)(H,80,104)(H,81,95)(H,82,94)(H,83,103)(H,84,102)(H,85,105)(H,91,92)(H,106,107)/t32-,33-,34-,35-,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-,53-,54-/m0/s1
(3)InChIKey: IUYPEUHIWDMJLM-SWHDLQTQBB
(4)Std. InChI: InChI=1S/C68H109N17O22S2/c1-12-32(5)53(85-67(105)54(33(6)13-2)84-64(102)48(30-87)82-56(94)35(8)74-61(99)45(27-51(91)92)79-62(100)43(24-31(3)4)78-63(101)47(29-86)83-65(103)52(71)36(9)88)66(104)80-44(25-37-28-72-39-17-15-14-16-38(37)39)60(98)73-34(7)55(93)75-41(20-22-108-10)58(96)77-42(21-23-109-11)59(97)76-40(18-19-49(69)89)57(95)81-46(68(106)107)26-50(70)90/h14-17,28,31-36,40-48,52-54,72,86-88H,12-13,18-27,29-30,71H2,1-11H3,(H2,69,89)(H2,70,90)(H,73,98)(H,74,99)(H,75,93)(H,76,97)(H,77,96)(H,78,101)(H,79,100)(H,80,104)(H,81,95)(H,82,94)(H,83,103)(H,84,102)(H,85,105)(H,91,92)(H,106,107)/t32-,33-,34-,35-,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-,53-,54-/m0/s1
(5)Std. InChIKey: IUYPEUHIWDMJLM-SWHDLQTQSA-N