N-acetylvalyl-norleucine(7,8)-Allatotropin (5-13)
[CAS# 136849-68-8]

Identification

• Name: N-acetylvalyl-norleucine(7,8)-Allatotropin (5-13)
• Synonyms: (4S)-4-[[(2S)-2-Acetamido-3-Methyl-Butanoyl]Amino]-5-[[(1S)-1-[[(1S)-1-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-2-Oxo-Ethyl]Carbamoyl]-4-Guanidino-Butyl]Amino]-1-Methyl-2-Oxo-Ethyl]Carbamoyl]-2-Hydroxy-Propyl]Carbamoyl]Pentyl]Carbamoyl]Pentyl]Amino]-5-Oxo-Pentanoic Acid; (4S)-4-[[(2S)-2-Acetamido-3-Methyl-1-Oxobutyl]Amino]-5-[[(1S)-1-[[[(1S)-1-[[[(1S,2R)-1-[[[(1S)-2-[[(1S)-1-[[[2-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-2-Oxoethyl]Amino]-Oxomethyl]-4-Guanidinobutyl]Amino]-1-Methyl-2-Oxoethyl]Amino]-Oxomethyl]-2-Hydroxypropyl]Amino]-Oxomethyl]Pentyl]Amino]-Oxomethyl]Pentyl]Amino]-5-Oxopentanoic Acid; (4S)-4-[[(2S)-2-Acetamido-3-Methyl-Butanoyl]Amino]-5-[[(1S)-1-[[(1S)-1-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-Amino-1-(Benzyl)-2-Keto-Ethyl]Amino]-2-Keto-Ethyl]Carbamoyl]-4-Guanidino-Butyl]Amino]-2-Keto-1-Methyl-Ethyl]Carbamoyl]-2-Hydroxy-Propyl]Carbamoyl]Pentyl]Carbamoyl]Pentyl]Amino]-5-Keto-Valeric Acid
• Molecular Formula: C₄₈H₇₉N₁₃O₁₃
• Molecular Weight: 1046.23
• CAS Registry Number: 136849-68-8
• SMILES: [C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C(C)C)CCC(O)=O)(CCCC)C(=O)N[C@@H](CCCC)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)C
• InChI: 1S/C48H79N13O13/c1-8-10-18-32(58-44(71)34(21-22-37(65)66)60-46(73)38(26(3)4)55-29(7)63)43(70)59-33(19-11-9-2)45(72)61-39(28(6)62)47(74)54-27(5)41(68)57-31(20-15-23-52-48(50)51)42(69)53-25-36(64)56-35(40(49)67)24-30-16-13-12-14-17-30/h12-14,16-17,26-28,31-35,38-39,62H,8-11,15,18-25H2,1-7H3,(H2,49,67)(H,53,69)(H,54,74)(H,55,63)(H,56,64)(H,57,68)(H,58,71)(H,59,70)(H,60,73)(H,61,72)(H,65,66)(H4,50,51,52)/t27-,28+,31-,32-,33-,34-,35-,38-,39-/m0/s1
• InChIKey: BZSALXKCVOJCJJ-IPEMHBBOSA-N

Properties

• Density: 1.361g/cm³ (Cal.)