(2S)-2-[[(2S)-2-[(2-amino-4-methylpentyl)-methylamino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxoethylideneamino)-3-phenylpropan-2-yl]amino]propan-2-yl]pentanediamide

Base Information

• Chemical Name: (2S)-2-[[(2S)-2-[(2-amino-4-methylpentyl)-methylamino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxoethylideneamino)-3-phenylpropan-2-yl]amino]propan-2-yl]pentanediamide
• CAS No.: 135721-56-1
• Molecular Formula: C40H56 N8 O6
• Molecular Weight: 772.93
• Mol file: 135721-56-1.mol

Synonyms:cyclo(Gln-Trp-Phe-Gly-Leu-CH2NCH3-Leu);MDL 29913;MDL-29913

Chemical Property of (2S)-2-[[(2S)-2-[(2-amino-4-methylpentyl)-methylamino]-4-methylpentanoyl]amino]-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxoethylideneamino)-3-phenylpropan-2-yl]amino]propan-2-yl]pentanediamide

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 233.48000
• Density: 1.24g/cm³
• LogP: 3.96870
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 22
• Exact Mass: 744.43228154
• Heavy Atom Count: 54
• Complexity: 1270

Purity/Quality:

98%min ^*data from raw suppliers

MDL 29,913 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC(CN(C)C(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CC=CC=C3)C(=O)N=CC=O)N
• Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N=CC=O)N(C)CC(CC(C)C)N
• Uses: MDL 29913 acts as a NK2 tachykinin receptor selective antagonist used in the treatment of IBS.