Allatohibin
[CAS# 123209-95-0]

Identification

• Name: Allatohibin
• Synonyms: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-Aminopropanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-Hydroxy-Propanoyl]Amino]Acetyl]Amino]Propanoyl]Amino]-N-[(1S)-1-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-2-[[2-[[(1S)-1-Carbamoyl-3-Methyl-Butyl]Amino]-2-Oxo-Ethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-2-Oxo-Ethyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxo-Ethyl]Carbamoyl]-3-Methyl-Butyl]Carbamoyl]-4-Guanidino-Butyl]Pentanediamide; (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[[(2S)-1-[(2S)-2-Amino-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-3-Hydroxy-1-Oxopropyl]Amino]-1-Oxoethyl]Amino]-1-Oxopropyl]Amino]-N-[(1S)-1-[[[(1S)-1-[[[(1S)-2-[[2-[[(1S)-2-[[2-[[(1S)-1-Carbamoyl-3-Methylbutyl]Amino]-2-Oxoethyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-2-Oxoethyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxoethyl]Amino]-Oxomethyl]-3-Methylbutyl]Amino]-Oxomethyl]-4-Guanidinobutyl]Pentanediamide; (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-Alanylpyrrolidine-2-Carbonyl]Amino]-3-Hydroxy-Propanoyl]Amino]Acetyl]Amino]Propanoyl]Amino]-N-[(1S)-1-[[(1S)-1-[[(1S)-2-[[2-[[(1S)-1-(Benzyl)-2-[[2-[[(1S)-1-Carbamoyl-3-Methyl-Butyl]Amino]-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Amino]-1-(4-Hydroxybenzyl)-2-Keto-Ethyl]Carbamoyl]-3-Methyl-Butyl]Carbamoyl]-4-Guanidino-Butyl]Glutaramide
• Molecular Formula: C₆₁H₉₄N₁₈O₁₆
• Molecular Weight: 1335.52
• CAS Registry Number: 123209-95-0
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](N)C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N)CCC(=O)N)C
• InChI: 1S/C61H94N18O16/c1-32(2)24-41(51(64)86)72-49(84)29-68-53(88)43(26-36-12-8-7-9-13-36)73-50(85)30-69-54(89)44(27-37-16-18-38(81)19-17-37)77-58(93)42(25-33(3)4)76-56(91)39(14-10-22-67-61(65)66)75-57(92)40(20-21-47(63)82)74-52(87)35(6)71-48(83)28-70-55(90)45(31-80)78-59(94)46-15-11-23-79(46)60(95)34(5)62/h7-9,12-13,16-19,32-35,39-46,80-81H,10-11,14-15,20-31,62H2,1-6H3,(H2,63,82)(H2,64,86)(H,68,88)(H,69,89)(H,70,90)(H,71,83)(H,72,84)(H,73,85)(H,74,87)(H,75,92)(H,76,91)(H,77,93)(H,78,94)(H4,65,66,67)/t34-,35-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
• InChIKey: SDAFHXYVWUEZIJ-LRHNFOCQSA-N

Properties

• Density: 1.443g/cm³ (Cal.)