(2S)-2-[[(2S)-6-Amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Phenylpropanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Acetyl]Amino]-3-Hydroxypropanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoyl]Amino]Butanedioic Acid
[CAS# 75389-13-8]

Identification

• Name: (2S)-2-[[(2S)-6-Amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Phenylpropanoyl]Amino]-5-(Diaminomethylideneamino)Pentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Acetyl]Amino]-3-Hydroxypropanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoyl]Amino]Butanedioic Acid
• Synonyms: (2S)-2-[[(2S)-6-Amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Acetyl]Amino]-3-Hydroxy-Propanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoyl]Amino]Butanedioic Acid; (2S)-2-[[(2S)-6-Amino-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-5-Guanidino-1-Oxopentyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-1-Oxoethyl]Amino]-3-Hydroxy-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-Oxohexyl]Amino]Butanedioic Acid; (2S)-2-[[(2S)-6-Amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-5-Guanidino-Pentanoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Acetyl]Amino]-3-Hydroxy-Propanoyl]Pyrrolidine-2-Carbonyl]Pyrrolidine-2-Carbonyl]Amino]Hexanoyl]Amino]Succinic Acid
• Molecular Formula: C₆₀H₈₁N₁₅O₁₅
• Molecular Weight: 1252.39
• CAS Registry Number: 75389-13-8
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC2=CC=C(O)C=C2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=C[NH]C5=CC=CC=C45)CO)C(=O)N6[C@@H](CCC6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(O)=O
• InChI: 1S/C60H81N15O15/c61-23-7-6-15-41(54(84)73-45(59(89)90)30-50(79)80)70-56(86)47-17-9-25-74(47)58(88)48-18-10-26-75(48)57(87)46(33-76)68-49(78)32-67-52(82)44(29-36-31-66-40-14-5-4-13-38(36)40)72-53(83)42(16-8-24-65-60(63)64)69-55(85)43(28-34-11-2-1-3-12-34)71-51(81)39(62)27-35-19-21-37(77)22-20-35/h1-5,11-14,19-22,31,39,41-48,66,76-77H,6-10,15-18,23-30,32-33,61-62H2,(H,67,82)(H,68,78)(H,69,85)(H,70,86)(H,71,81)(H,72,83)(H,73,84)(H,79,80)(H,89,90)(H4,63,64,65)/t39-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: TZPGWLNPVFIJHD-XCLFSWKQSA-N

Properties

• Density: 1.505g/cm³ (Cal.)