(2S)-2-[[(2S)-2-[[(2S)-5-Amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-4-Methylpentanoyl]Amino]-3-Methylbutanoyl]Amino]-3-Methylbutanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Hydroxybutanoyl]Amino]-5-Oxopentanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoyl]Amino]-3-Phenylpropanoic Acid
[CAS# 75808-66-1]

Identification

• Name: (2S)-2-[[(2S)-2-[[(2S)-5-Amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-4-Methylpentanoyl]Amino]-3-Methylbutanoyl]Amino]-3-Methylbutanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Hydroxybutanoyl]Amino]-5-Oxopentanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoyl]Amino]-3-Phenylpropanoic Acid
• Synonyms: (2S)-2-[[(2S)-2-[[(2S)-5-Amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-4-Methyl-Pentanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]-5-Oxo-Pentanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]-3-Phenyl-Propanoic Acid; (2S)-2-[[(2S)-2-[[(2S)-5-Amino-2-[[(2S,3R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-4-Methyl-1-Oxopentyl]Amino]-3-Methyl-1-Oxobutyl]Amino]-3-Methyl-1-Oxobutyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-3-Hydroxy-1-Oxobutyl]Amino]-1,5-Dioxopentyl]Amino]-5-Guanidino-1-Oxopentyl]Amino]-3-Phenylpropanoic Acid; (2S)-2-[[(2S)-2-[[(2S)-5-Amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-4-Methyl-Pentanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]-5-Keto-Pentanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]-3-Phenyl-Propionic Acid
• Molecular Formula: C₆₅H₉₃N₁₅O₁₄
• Molecular Weight: 1308.54
• CAS Registry Number: 75808-66-1
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC3=C[NH]C4=CC=CC=C34)C(=O)N[C@@H]([C@H](O)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC5=CC=CC=C5)C(O)=O
• InChI: 1S/C65H93N15O14/c1-34(2)29-43(66)55(84)77-53(36(5)6)61(90)78-52(35(3)4)60(89)75-48(30-39-21-23-41(82)24-22-39)63(92)80-28-14-20-50(80)59(88)74-47(32-40-33-71-44-18-12-11-17-42(40)44)58(87)79-54(37(7)81)62(91)73-46(25-26-51(67)83)57(86)72-45(19-13-27-70-65(68)69)56(85)76-49(64(93)94)31-38-15-9-8-10-16-38/h8-12,15-18,21-24,33-37,43,45-50,52-54,71,81-82H,13-14,19-20,25-32,66H2,1-7H3,(H2,67,83)(H,72,86)(H,73,91)(H,74,88)(H,75,89)(H,76,85)(H,77,84)(H,78,90)(H,79,87)(H,93,94)(H4,68,69,70)/t37-,43+,45+,46+,47+,48+,49+,50+,52+,53+,54+/m1/s1
• InChIKey: NBQSSMDPPLHNDC-GSOGOTFGSA-N

Properties

• Density: 1.405g/cm³ (Cal.)