N-(N-(N-(N-(N-(1-(N2-(N2-L-alpha-aspartyl-L-lysyl)-L-arginyl)-L-prolyl)-L-tyrosyl)-L-isoleucyl)-L-leucyl)-L-histidyl)-L-Glutamic acid
[CAS# 137915-11-8]

Identification

• Name: N-(N-(N-(N-(N-(1-(N2-(N2-L-alpha-aspartyl-L-lysyl)-L-arginyl)-L-prolyl)-L-tyrosyl)-L-isoleucyl)-L-leucyl)-L-histidyl)-L-Glutamic acid
• Synonyms: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-2-Amino-4-Hydroxy-4-Oxo-Butanoyl]Amino]Hexanoyl]Amino]-5-Guanidino-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-4-Methyl-Pentanoyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]Pentanedioic Acid; (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-2-Amino-4-Hydroxy-1,4-Dioxobutyl]Amino]-1-Oxohexyl]Amino]-5-Guanidino-1-Oxopentyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-3-Methyl-1-Oxopentyl]Amino]-4-Methyl-1-Oxopentyl]Amino]-3-(3H-Imidazol-4-Yl)-1-Oxopropyl]Amino]Pentanedioic Acid; (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-Amino-2-[[(2S)-2-Amino-4-Hydroxy-4-Keto-Butanoyl]Amino]Hexanoyl]Amino]-5-Guanidino-Pentanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Methyl-Pentanoyl]Amino]-4-Methyl-Pentanoyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Amino]Glutaric Acid
• Molecular Formula: C₅₃H₈₃N₁₅O₁₅
• Molecular Weight: 1170.33
• CAS Registry Number: 137915-11-8
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)CCCCN)CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]([C@H](CC)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CN=C[NH]3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
• InChI: 1S/C53H83N15O15/c1-5-29(4)43(50(80)66-37(22-28(2)3)46(76)64-39(24-31-26-58-27-60-31)47(77)63-36(52(82)83)17-18-41(70)71)67-48(78)38(23-30-13-15-32(69)16-14-30)65-49(79)40-12-9-21-68(40)51(81)35(11-8-20-59-53(56)57)62-45(75)34(10-6-7-19-54)61-44(74)33(55)25-42(72)73/h13-16,26-29,33-40,43,69H,5-12,17-25,54-55H2,1-4H3,(H,58,60)(H,61,74)(H,62,75)(H,63,77)(H,64,76)(H,65,79)(H,66,80)(H,67,78)(H,70,71)(H,72,73)(H,82,83)(H4,56,57,59)/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1
• InChIKey: HKTINNCXBQYZRQ-CSCXCSGISA-N