2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-

Base Information

• Chemical Name: 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-
• CAS No.: 144141-97-9
• Molecular Formula: C37H43 N5 O6
• Molecular Weight: 653.77
• UNII: 145DTK1W1Y
• DSSTox Substance ID: DTXSID10162623
• Nikkaji Number: J566.362H
• Wikidata: Q27149156
• Mol file: 144141-97-9.mol

Synonyms:A 80987;A-80987

Chemical Property of 2-Oxa-4,7,12-triazatridecan-13-oic acid, 9-hydroxy-5-(1-methylethyl)-3,6-dioxo-8,11-bis(phenylmethyl)-1-(2-pyridinyl)-, 3-pyridinylmethyl ester, (5S,8S,9S,11S)-

Chemical Property:

• Vapor Pressure: 1.37E-34mmHg at 25°C
• Boiling Point: 896.9°Cat760mmHg
• Flash Point: 496.2°C
• PSA: 162.24000
• Density: 1.221g/cm³
• LogP: 5.99270
• XLogP3: 5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 18
• Exact Mass: 653.32133411
• Heavy Atom Count: 48
• Complexity: 957

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(CC(CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC=CC=N4
• Isomeric SMILES: CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@H](CC2=CC=CC=C2)NC(=O)OCC3=CN=CC=C3)O)NC(=O)OCC4=CC=CC=N4