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Basic Information
CAS No.: 103412-42-6
Name: (D-ARG0,HYP3,BETA-(2-THIENYL)-ALA5,8,D-PHE7)-BRADYKININ
Molecular Structure:
Molecular Structure of 103412-42-6 ((D-ARG0,HYP3,BETA-(2-THIENYL)-ALA5,8,D-PHE7)-BRADYKININ)
Formula: C56H83N19O13S2
Molecular Weight: 1294.51
Synonyms: L-Arginine,N2-[N-[N-[N-[N-[N-[1-[1-(N2-D-arginyl-L-arginyl)-L-prolyl]-trans-4-hydroxy-L-prolyl]glycyl]-3-(2-thienyl)-L-alanyl]-L-seryl]-D-phenylalanyl]-3-(2-thienyl)-L-alanyl]-;65: PN: WO03065997 SEQID: 94 unclaimed protein;B 4162;B 4307;B 4881;B 6572;NPC 349;PKB 4202;
Density: 1.58 g/cm3
PSA: 590.28000
LogP: 1.89450
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Specification

The IUPAC name of L-Arginine,D-arginyl-L-arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-phenylalanyl-3-(2-thienyl)-L-alanyl- is (2R)-3-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]-[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)-2-[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]pentanoic acid. With the CAS registry number 103412-42-6, it is also named as B 4162. The product's categories are Bradykinins; Peptides and Proteins; Peptides for Cell Biology. Besides, it is bradykinin inhibitor, which should be stored at -20 °C. In addition, its molecular formula is C56H83N19O13S2 and molecular weight is 1294.51.

The other characteristics of L-Arginine,D-arginyl-L-arginyl-L-prolyl-(4R)-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-phenylalanyl-3-(2-thienyl)-L-alanyl- can be summarized as: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5.75; (4)ACD/LogD (pH 7.4): -2.96; (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: 32; (10)#H bond donors: 26; (11)#Freely Rotating Bonds: 41; (12)Polar Surface Area: 343.79 Å2; (13)Index of Refraction: 1.728; (14)Molar Refractivity: 324.71 cm3; (15)Molar Volume: 815.1 cm3; (16)Polarizability: 128.72×10-24cm3; (17)Surface Tension: 77.7 dyne/cm; (18)Density: 1.58 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)C(CC/N=C(\N)N)[C@@](C(=O)CNC(=O)[C@H]2NC[C@H](O)C2)(C(=O)O)N(C(=O)[C@@H](N)Cc3sccc3)C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc4sccc4)CO)Cc5ccccc5)CCC/N=C(\N)N)[C@H](N)CC C/N=C(\N)N
(2)InChI: InChI=1/C56H83N19O13S2/c57-35(13-4-17-66-53(60)61)45(80)71-38(14-5-18-67-54(62)63)50(85)74-20-6-15-42(74)44(79)34(16-19-68-55(64)65)56(52(87)88,43(78)28-70-47(82)39-24-31(77)27-69-39)75(49(84)37(59)26-33-12-8-22-90-33)51(86)40(23-30-9-2-1-3-10-30)72-48(83)41(29-76)73-46(81)36(58)25-32-11-7-21-89-32/h1-3,7-12,21-22,31,34-42,69,76-77H,4-6,13-20,23-29,57-59H2,(H,70,82)(H,71,80)(H,72,83)(H,73,81)(H,87,88)(H4,60,61,66)(H4,62,63,67)(H4,64,65,68)/t31-,34,35-,36+,37+,38+,39+,40-,41+,42+,56-/m1/s1
(3)InChIKey: MHBUKMPYIGAURU-WIDHDRDXBA