2-[[(2S)-1-[[2-amino-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

Base Information

• Chemical Name: 2-[[(2S)-1-[[2-amino-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
• CAS No.: 126049-03-4
• Molecular Formula: C39H48 N8 O12 S
• Molecular Weight: 852.9098
• Wikidata: Q104919116
• Mol file: 126049-03-4.mol

Synonyms:mureidomycin F;napsamycin A

Chemical Property of 2-[[(2S)-1-[[2-amino-3-[(6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl)-methylamino]butanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.482g/cm³
• XLogP3: -2.8
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 15
• Exact Mass: 852.31124017
• Heavy Atom Count: 60
• Complexity: 1680

Purity/Quality:

99% ^*data from raw suppliers

NAPSAMYCINA 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C(C(=O)N(C=C1CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O
• Isomeric SMILES: CC(C(C(=O)N(/C=C/1\CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)[C@H](CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O