1-de(5-oxo-L-proline)-2-L-arginine-5-L-methionine-Caerulein
[CAS# 108050-84-6]

Identification

• Name: 1-de(5-oxo-L-proline)-2-L-arginine-5-L-methionine-Caerulein
• Synonyms: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-5-Guanidino-Pentanoyl]Amino]-4-Hydroxy-4-Oxo-Butanoyl]Amino]-3-(4-Sulfooxyphenyl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-5-Guanidino-1-Oxopentyl]Amino]-4-Hydroxy-1,4-Dioxobutyl]Amino]-1-Oxo-3-(4-Sulfooxyphenyl)Propyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-1-Oxoethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxobutanoic Acid; (3S)-4-[[(1S)-2-Amino-1-(Benzyl)-2-Keto-Ethyl]Amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-5-Guanidino-Pentanoyl]Amino]-4-Hydroxy-4-Keto-Butanoyl]Amino]-3-(4-Sulfoxyphenyl)Propanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₅₅H₇₄N₁₄O₁₇S₃
• Molecular Weight: 1299.45
• CAS Registry Number: 108050-84-6
• SMILES: [C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)CC(O)=O)CC1=CC=C(O[S](O)(=O)=O)C=C1)CCSC)(CC2=C[NH]C3=CC=CC=C23)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N
• InChI: 1S/C55H74N14O17S3/c1-87-21-18-37(64-51(79)40(24-31-14-16-33(17-15-31)86-89(83,84)85)68-54(82)42(26-45(71)72)67-48(76)35(56)12-8-20-60-55(58)59)49(77)62-29-44(70)63-41(25-32-28-61-36-13-7-6-11-34(32)36)52(80)65-38(19-22-88-2)50(78)69-43(27-46(73)74)53(81)66-39(47(57)75)23-30-9-4-3-5-10-30/h3-7,9-11,13-17,28,35,37-43,61H,8,12,18-27,29,56H2,1-2H3,(H2,57,75)(H,62,77)(H,63,70)(H,64,79)(H,65,80)(H,66,81)(H,67,76)(H,68,82)(H,69,78)(H,71,72)(H,73,74)(H4,58,59,60)(H,83,84,85)/t35-,37-,38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: AOVFOMQIRNOPOR-LVHVEONVSA-N

Properties

• Density: 1.531g/cm³ (Cal.)