1H-Pyrido[3,4-b]indole,L-histidinamide deriv.
[CAS# 142824-94-0]

Identification

• Name: 1H-Pyrido[3,4-b]indole,L-histidinamide deriv.
• Synonyms: (2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(2S)-2-[[1-[(3-Carbamoyl-1,3,4,9-Tetrahydropyrido[5,4-B]Indol-2-Yl)Methyl]-3-Methyl-Butyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]-2-Oxo-Ethyl]Carbamoyl]-2-Methyl-Propyl]Amino]-1-Methyl-2-Oxo-Ethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxo-Ethyl]-2-(2,3,4,9-Tetrahydro-1H-Pyrido[5,4-B]Indole-3-Carbonylamino)Pentanediamide; (2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[[2-[[(2S)-2-[[1-[(3-Carbamoyl-1,3,4,9-Tetrahydropyrido[5,4-B]Indol-2-Yl)Methyl]-3-Methylbutyl]Amino]-3-(3H-Imidazol-4-Yl)-1-Oxopropyl]Amino]-2-Oxoethyl]Amino]-Oxomethyl]-2-Methylpropyl]Amino]-1-Methyl-2-Oxoethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Oxoethyl]-2-[[Oxo-(2,3,4,9-Tetrahydro-1H-Pyrido[5,4-B]Indol-3-Yl)Methyl]Amino]Pentanediamide; (2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(2S)-2-[[1-[(3-Carbamoyl-1,3,4,9-Tetrahydro-$B-Carbolin-2-Yl)Methyl]-3-Methyl-Butyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]-2-Keto-Ethyl]Carbamoyl]-2-Methyl-Propyl]Amino]-2-Keto-1-Methyl-Ethyl]Amino]-1-(1H-Indol-3-Ylmethyl)-2-Keto-Ethyl]-2-(2,3,4,9-Tetrahydro-1H-$B-Carboline-3-Carbonylamino)Glutaramide
• Molecular Formula: C₆₂H₇₈N₁₆O₉
• Molecular Weight: 1191.40
• CAS Registry Number: 142824-94-0
• SMILES: [C@H](C(=O)NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(=O)C3CC1=C([NH]C2=C1C=CC=C2)CN3)CCC(=O)N)=O)CC4=C[NH]C5=CC=CC=C45)=O)C)=O)C(C)C)=O)=O)(NC(CC(C)C)CN8CC6=C(C7=C([NH]6)C=CC=C7)CC8C(=O)N)CC9=CN=C[NH]9
• InChI: 1S/C62H78N16O9/c1-32(2)20-37(29-78-30-51-42(24-52(78)56(64)81)40-14-8-11-17-45(40)73-51)71-49(22-36-26-65-31-69-36)61(86)76-54(80)28-68-62(87)55(33(3)4)77-57(82)34(5)70-60(85)48(21-35-25-66-43-15-9-6-12-38(35)43)75-58(83)46(18-19-53(63)79)74-59(84)47-23-41-39-13-7-10-16-44(39)72-50(41)27-67-47/h6-17,25-26,31-34,37,46-49,52,55,66-67,71-73H,18-24,27-30H2,1-5H3,(H2,63,79)(H2,64,81)(H,65,69)(H,68,87)(H,70,85)(H,74,84)(H,75,83)(H,77,82)(H,76,80,86)/t34-,37?,46-,47?,48-,49-,52?,55-/m0/s1
• InChIKey: UTQOEYKHLSITGO-KETCIOGWSA-N

Properties

• Density: 1.334g/cm³ (Cal.)