HOE 140

The Icatibant, with the CAS registry number of 130308-48-4, is also known as D-Arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-3-(2-thienyl)-L-alanyl-L-seryl-D-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl-L-(2a,3ab,7ab)-octahydro-1H-indole-2-carbonyl-L-arginine. It belongs to the product category of Peptide. Its molecular formula is C₅₉H₈₉N₁₉O₁₃S and molecular weight is 1304.52. What's more, its IUPAC name is (2S)-2-[[(3aS,7aS)-1-[2-[(2S)-2-[[(2S)-2-[[2-[[(4R)-1-[1-[2-[[(2R)-2-Amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid. This chemical's classification codes are Adrenergic Agents, Adrenergic Antagonists, Adrenergic beta-Antagonists, Analgesics. Icatibant (trade name Firazyr) is a peptidomimetic drug consisting of ten amino acids, which is a selective and specific antagonist of bradykinin B2 receptors.

Physical properties about the Icatibant are: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 32; (7)#H bond donors: 22; (8)#Freely Rotating Bonds: 33; (9)Polar Surface Area: 544.46 Å²; (10)Index of Refraction: 1.742; (11)Molar Refractivity: 329.18 cm³; (12)Molar Volume: 814.3 cm³; (13)Surface Tension: 77.5 dyne/cm; (14)Density: 1.6 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: NC(=N)NCCC[C@@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)NCC(=O)N[C@@H](Cc3cccs3)C(=O)N[C@@H](CO)C(=O)N6Cc7ccccc7C[C@@H]6C(=O)N4C(C[C@@H]5CCCC[C@H]45)C(=O)N[C@@H](CCCNC(N )=N)C(O)=O
(2) InChI: InChI=1/C59H89N19O13S/c60-37(14-5-19-67-57(61)62)48(82)72-38(15-6-20-68-58(63)64)52(86)75-22-8-18-43(75)54(88)77-30-35(80)26-44(77)50(84)70-28-47(81)71-40(27-36-13-9-23-92-36)49(83)74-41(31-79)53(87)76-29-34-12-2-1-10-32(34)24-46(76)55(89)78-42-17-4-3-11-33(42)25-45(78)51(85)73-39(56(90)91)16-7-21-69-59(65)66/h1-2,9-10,12-13,23,33,35,37-46,79-80H,3-8,11,14-22,24-31,60H2,(H,70,84)(H,71,81)(H,72,82)(H,73,85)(H,74,83)(H,90,91)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t33-,35+,37+,38-,39-,40-,41-,42-,43-,44-,45?,46+/m0/s1
(3) InChIKey: QURWXBZNHXJZBE-OVZQYVDUBS