(S)-3-(trans-4-Hydroxy-L-proline)-5-(3-(2-thienyl)-L-alanine)-8-de-L-phenylalanine-9-(N2-(2-amino-3-(4-methoxyphenyl)propyl)-L-arginine)-Bradykinin
[CAS# 173220-35-4]

Identification

• Name: (S)-3-(trans-4-Hydroxy-L-proline)-5-(3-(2-thienyl)-L-alanine)-8-de-L-phenylalanine-9-(N2-(2-amino-3-(4-methoxyphenyl)propyl)-L-arginine)-Bradykinin
• Synonyms: 2-[[2-[[1-[2-[[2-[[2-[[1-[1-(2-Amino-5-Guanidino-Pentanoyl)Pyrrolidine-2-Carbonyl]-4-Hydroxy-Pyrrolidine-2-Carbonyl]Amino]Acetyl]Amino]-3-(2-Thienyl)Propanoyl]Amino]-3-Hydroxy-Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(4-Methoxyphenyl)Propyl]Amino]-5-Guanidino-Pentanoic Acid; 2-[[2-[[[1-[2-[[2-[[2-[[[1-[[1-(2-Amino-5-Guanidino-1-Oxopentyl)-2-Pyrrolidinyl]-Oxomethyl]-4-Hydroxy-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxoethyl]Amino]-1-Oxo-3-(2-Thienyl)Propyl]Amino]-3-Hydroxy-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-3-(4-Methoxyphenyl)Propyl]Amino]-5-Guanidinopentanoic Acid; 2-[[2-[[1-[2-[[2-[[2-[[1-[1-(2-Amino-5-Guanidino-Pentanoyl)Pyrrolidine-2-Carbonyl]-4-Hydroxy-Pyrrolidine-2-Carbonyl]Amino]Acetyl]Amino]-3-(2-Thienyl)Propanoyl]Amino]-3-Hydroxy-Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(4-Methoxyphenyl)Propyl]Amino]-5-Guanidino-Valeric Acid
• Molecular Formula: C₄₉H₇₅N₁₅O₁₂S
• Molecular Weight: 1098.28
• CAS Registry Number: 173220-35-4
• SMILES: C5=C(CC(NC(=O)C1N(CCC1)C(=O)C(NC(=O)C(NC(=O)CNC(=O)C2N(CC(O)C2)C(=O)C3N(CCC3)C(=O)C(N)CCCN=C(N)N)CC4=CC=CS4)CO)CNC(CCCN=C(N)N)C(O)=O)C=CC(=C5)OC
• InChI: 1S/C49H75N15O12S/c1-76-31-14-12-28(13-15-31)21-29(24-57-34(47(74)75)9-3-17-56-49(53)54)59-43(70)37-10-4-18-62(37)45(72)36(27-65)61-41(68)35(23-32-7-6-20-77-32)60-40(67)25-58-42(69)39-22-30(66)26-64(39)46(73)38-11-5-19-63(38)44(71)33(50)8-2-16-55-48(51)52/h6-7,12-15,20,29-30,33-39,57,65-66H,2-5,8-11,16-19,21-27,50H2,1H3,(H,58,69)(H,59,70)(H,60,67)(H,61,68)(H,74,75)(H4,51,52,55)(H4,53,54,56)
• InChIKey: IDXCXSCCZNCXCL-UHFFFAOYSA-N

Properties

• Density: 1.538g/cm³ (Cal.)