(2S)-2-[[(2S)-2-[[(2S)-5-Amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-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# 75808-67-2]

Identification

• Name: (2S)-2-[[(2S)-2-[[(2S)-5-Amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-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-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-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-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: C₅₉H₈₂N₁₄O₁₃
• Molecular Weight: 1195.38
• CAS Registry Number: 75808-67-2
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)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/C59H82N14O13/c1-31(2)47(61)54(81)71-48(32(3)4)55(82)69-43(27-35-19-21-37(75)22-20-35)57(84)73-26-12-18-45(73)53(80)68-42(29-36-30-65-39-16-10-9-15-38(36)39)52(79)72-49(33(5)74)56(83)67-41(23-24-46(60)76)51(78)66-40(17-11-25-64-59(62)63)50(77)70-44(58(85)86)28-34-13-7-6-8-14-34/h6-10,13-16,19-22,30-33,40-45,47-49,65,74-75H,11-12,17-18,23-29,61H2,1-5H3,(H2,60,76)(H,66,78)(H,67,83)(H,68,80)(H,69,82)(H,70,77)(H,71,81)(H,72,79)(H,85,86)(H4,62,63,64)/t33-,40+,41+,42+,43+,44+,45+,47+,48+,49+/m1/s1
• InChIKey: FFBBHLKDMHCFTH-AKYHLAPZSA-N

Properties

• Density: 1.431g/cm³ (Cal.)