(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid

Base Information

• Chemical Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid
• CAS No.: 117620-76-5
• Molecular Formula: C44H64 N12 O12
• Molecular Weight: 953.0522
• Mol file: 117620-76-5.mol

Synonyms:Pro-Thr-His-Ile-Lys-Trp-Gly-Asp;prolyl-threonyl-histidyl-isoleucyl-lysyl-trptophyl-glycyl-aspartic acid;tuna AI

Chemical Property of (2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4H-imidazol-4-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]butanedioic acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 381.05000
• Density: 1.49 g/cm³
• LogP: 1.33380
• Storage Temp.: -15°C
• XLogP3: -6.2
• Hydrogen Bond Donor Count: 13
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 28
• Exact Mass: 952.47666552
• Heavy Atom Count: 68
• Complexity: 1850

Purity/Quality:

98%min ^*data from raw suppliers

H-Pro-Thr-His-Ile-Lys-Trp-Gly-Asp-OH ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CC3C=NC=N3)NC(=O)C(C(C)O)NC(=O)C4CCCN4
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC3C=NC=N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]4CCCN4