Arginyl-(hydroxypropyl(3)-3-thienylalanyl(5)-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl(7)-octahydro-1H-indole-2-carbonyl(8))-desarginyl(9)-Bradykinin
[CAS# 138680-92-9]

Identification

• Name: Arginyl-(hydroxypropyl(3)-3-thienylalanyl(5)-1,2,3,4-tetrahydro-3-isoquinolinecarbonyl(7)-octahydro-1H-indole-2-carbonyl(8))-desarginyl(9)-Bradykinin
• Synonyms: (2S,3As,7As)-4-[(2S)-1-[(2S)-2-[[(2R)-2-Amino-5-Guanidino-Pentanoyl]Amino]-5-Guanidino-Pentanoyl]Pyrrolidine-2-Carbonyl]-2-[(2S)-2-[[(2S)-2-Amino-3-(2-Thienyl)Propanoyl]Amino]-3-Hydroxy-Propanoyl]-3A-[2-[[(2S)-4-Hydroxypyrrolidine-2-Carbonyl]Amino]Acetyl]-3-(5,6,7,8-Tetrahydroisoquinoline-1-Carbonyl)-3,4,5,6,7,7A-Hexahydro-1H-Indole-2-Carboxylic Acid; (2S,3As,7As)-4-[[(2S)-1-[(2S)-2-[[(2R)-2-Amino-5-Guanidino-1-Oxopentyl]Amino]-5-Guanidino-1-Oxopentyl]-2-Pyrrolidinyl]-Oxomethyl]-2-[(2S)-2-[[(2S)-2-Amino-1-Oxo-3-(2-Thienyl)Propyl]Amino]-3-Hydroxy-1-Oxopropyl]-3A-[2-[[[(2S)-4-Hydroxy-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxoethyl]-3-[Oxo-(5,6,7,8-Tetrahydroisoquinolin-1-Yl)Methyl]-3,4,5,6,7,7A-Hexahydro-1H-Indole-2-Carboxylic Acid; (2S,3As,7As)-4-[(2S)-1-[(2S)-2-[[(2R)-2-Amino-5-(Diaminomethylideneamino)Pentanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoyl]Pyrrolidin-2-Yl]Carbonyl-2-[(2S)-2-[[(2S)-2-Amino-3-Thiophen-2-Yl-Propanoyl]Amino]-3-Hydroxy-Propanoyl]-3A-[2-[[(2S)-4-Hydroxypyrrolidin-2-Yl]Carbonylamino]Ethanoyl]-3-(5,6,7,8-Tetrahydroisoquinolin-1-Ylcarbonyl)-3,4,5,6,7,7A-Hexahydro-1H-Indole-2-Carboxylic Acid
• Molecular Formula: C₅₃H₇₇N₁₅O₁₂S
• Molecular Weight: 1148.34
• CAS Registry Number: 138680-92-9
• SMILES: [C@@]15([C@@H](N[C@@](C1C(=O)C2=NC=CC3=C2CCCC3)(C(=O)[C@@H](NC(=O)[C@@H](N)CC4=CC=CS4)CO)C(O)=O)CCCC5C(=O)[C@H]6N(CCC6)C(=O)[C@@H](NC(=O)[C@H](N)CCCN=C(N)N)CCCN=C(N)N)C(=O)CNC(=O)[C@H]7NCC(O)C7
• InChI: 1S/C53H77N15O12S/c54-32(12-4-17-61-50(56)57)45(75)65-34(13-5-18-62-51(58)59)48(78)68-20-6-14-37(68)41(72)31-11-3-15-38-52(31,39(71)25-64-47(77)35-22-28(70)24-63-35)43(42(73)40-30-10-2-1-8-27(30)16-19-60-40)53(67-38,49(79)80)44(74)36(26-69)66-46(76)33(55)23-29-9-7-21-81-29/h7,9,16,19,21,28,31-38,43,63,67,69-70H,1-6,8,10-15,17-18,20,22-26,54-55H2,(H,64,77)(H,65,75)(H,66,76)(H,79,80)(H4,56,57,61)(H4,58,59,62)/t28?,31?,32-,33+,34+,35+,36+,37+,38+,43?,52+,53+/m1/s1
• InChIKey: NZVSWJBJOVGTMD-HBRAAJGISA-N

Properties

• Density: 1.633g/cm³ (Cal.)