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86030-63-9

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Basic Information
CAS No.: 86030-63-9
Name: ILE-SER-ARG-PRO-PRO-GLY-PHE-SER-PRO-PHE-ARG
Molecular Structure:
Molecular Structure of 86030-63-9 (ILE-SER-ARG-PRO-PRO-GLY-PHE-SER-PRO-PHE-ARG)
Formula: C59H89N17O14
Molecular Weight: 1260.44
Synonyms: Bradykinin,N2-(N-L-isoleucyl-L-seryl)-;Isoleucine-serine-bradykinin;Isoleucyl-serine-bradykinin;T-kinin;
Density: 1.47g/cm3
PSA: 492.21000
LogP: 1.07110
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Specification

The Bradykinin,N2-(L-isoleucyl-L-seryl)-, with CAS registry number 86030-63-9, has the systematic name of L-isoleucyl-L-seryl-N~5~-(diaminomethylidene)-L-ornithyl-L-prolyl-L-prolylglycyl-L-phenylalanyl-L-seryl-L-prolyl-L-phenylalanyl-N~5~-(diaminomethylidene)-L-ornithine. This chemical belongs to the following product category: Peptide. This chemical should be stored at the temperature of −20°C. And the chemical formula of this chemical is C59H89N17O14.

Physical properties of Bradykinin,N2-(L-isoleucyl-L-seryl)-: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -3.41; (4)ACD/LogD (pH 7.4): -3.05; (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: 31; (10)#H bond donors: 20; (11)#Freely Rotating Bonds: 37; (12)Polar Surface Area: 288.78 Å2; (13)Index of Refraction: 1.679; (14)Molar Refractivity: 322.21 cm3; (15)Molar Volume: 853 cm3; (16)Polarizability: 127.73×10-24cm3; (17)Surface Tension: 66.8 dyne/cm; (18)Density: 1.47 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)CCC/N=C(\N)N)Cc1ccccc1)[C@H]5N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]3N(C(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CO)CCC/N=C(\N)N)CCC2)CCC3)Cc 4ccccc4)CO)CCC5
(2)InChI: InChI=1/C59H89N17O14/c1-3-34(2)47(60)53(85)72-41(32-77)50(82)69-37(19-10-24-65-58(61)62)54(86)76-28-14-23-45(76)56(88)75-27-12-21-43(75)51(83)67-31-46(79)68-39(29-35-15-6-4-7-16-35)48(80)73-42(33-78)55(87)74-26-13-22-44(74)52(84)71-40(30-36-17-8-5-9-18-36)49(81)70-38(57(89)90)20-11-25-66-59(63)64/h4-9,15-18,34,37-45,47,77-78H,3,10-14,19-33,60H2,1-2H3,(H,67,83)(H,68,79)(H,69,82)(H,70,81)(H,71,84)(H,72,85)(H,73,80)(H,89,90)(H4,61,62,65)(H4,63,64,66)/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1
(3)InChIKey: GKCWYHPGFSRBQV-WRBAKOPXBU
(4)Std. InChI: InChI=1S/C59H89N17O14/c1-3-34(2)47(60)53(85)72-41(32-77)50(82)69-37(19-10-24-65-58(61)62)54(86)76-28-14-23-45(76)56(88)75-27-12-21-43(75)51(83)67-31-46(79)68-39(29-35-15-6-4-7-16-35)48(80)73-42(33-78)55(87)74-26-13-22-44(74)52(84)71-40(30-36-17-8-5-9-18-36)49(81)70-38(57(89)90)20-11-25-66-59(63)64/h4-9,15-18,34,37-45,47,77-78H,3,10-14,19-33,60H2,1-2H3,(H,67,83)(H,68,79)(H,69,82)(H,70,81)(H,71,84)(H,72,85)(H,73,80)(H,89,90)(H4,61,62,65)(H4,63,64,66)/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1
(5)Std. InChIKey: GKCWYHPGFSRBQV-WRBAKOPXSA-N