Uperolein
[CAS# 55601-63-3]

Identification

• Name: Uperolein
• Synonyms: 4-[2-[[3-Amino-1-[[2-[[2-[[2-[[2-[[1-[(1-Carbamoyl-3-Methylsulfanyl-Propyl)Carbamoyl]-3-Methyl-Butyl]Amino]-2-Oxo-Ethyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxo-Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-1-Methyl-2-Oxo-Ethyl]Carbamoyl]-3-Oxo-Propyl]Carbamoyl]Pyrrolidin-1-Yl]-4-Oxo-3-[[1-(5-Oxopyrrolidine-2-Carbonyl)Pyrrolidine-2-Carbonyl]Amino]Butanoic Acid; 4-[2-[[[3-Amino-1-[[[2-[[2-[[2-[[2-[[1-[[[1-Carbamoyl-3-(Methylthio)Propyl]Amino]-Oxomethyl]-3-Methylbutyl]Amino]-2-Oxoethyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxoethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-1-Methyl-2-Oxoethyl]Amino]-Oxomethyl]-3-Oxopropyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-4-Oxo-3-[[Oxo-[1-[Oxo-(5-Oxo-2-Pyrrolidinyl)Methyl]-2-Pyrrolidinyl]Methyl]Amino]Butanoic Acid; 4-[2-[[3-Amino-1-[[2-[[1-(Benzyl)-2-[[2-[[2-[[1-[[1-Carbamoyl-3-(Methylthio)Propyl]Carbamoyl]-3-Methyl-Butyl]Amino]-2-Keto-Ethyl]Amino]-1-(4-Hydroxybenzyl)-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Amino]-2-Keto-1-Methyl-Ethyl]Carbamoyl]-3-Keto-Propyl]Carbamoyl]Pyrrolidin-1-Yl]-4-Keto-3-[(1-Pyroglutamoylpyrrolidine-2-Carbonyl)Amino]Butyric Acid
• Molecular Formula: C₅₇H₇₉N₁₃O₁₆S
• Molecular Weight: 1234.39
• CAS Registry Number: 55601-63-3
• SMILES: C5=C(CC(NC(C(NC(C(NC(C3N(C(C(NC(C2N(C(C1CCC(N1)=O)=O)CCC2)=O)CC(O)=O)=O)CCC3)=O)CC(N)=O)=O)C)=O)C(NC(CC4=CC=C(O)C=C4)C(NCC(NC(C(NC(CCSC)C(N)=O)=O)CC(C)C)=O)=O)=O)C=CC=C5
• InChI: 1S/C57H79N13O16S/c1-30(2)24-37(52(81)64-35(48(59)77)20-23-87-4)63-46(74)29-60-50(79)38(26-33-14-16-34(71)17-15-33)66-53(82)39(25-32-10-6-5-7-11-32)65-49(78)31(3)61-51(80)40(27-44(58)72)67-54(83)42-12-9-22-70(42)57(86)41(28-47(75)76)68-55(84)43-13-8-21-69(43)56(85)36-18-19-45(73)62-36/h5-7,10-11,14-17,30-31,35-43,71H,8-9,12-13,18-29H2,1-4H3,(H2,58,72)(H2,59,77)(H,60,79)(H,61,80)(H,62,73)(H,63,74)(H,64,81)(H,65,78)(H,66,82)(H,67,83)(H,68,84)(H,75,76)
• InChIKey: JPOQNRWDXRZJDN-UHFFFAOYSA-N

Properties

• Density: 1.358g/cm³ (Cal.)
• Boiling point: 1720.507°C at 760 mmHg (Cal.)
• Flash point: 994.326°C (Cal.)