(2S)-2-[[(3S,6S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

Base Information

• Chemical Name: (2S)-2-[[(3S,6S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
• CAS No.: 161897-74-1
• Molecular Formula: C41H60 N10 O9
• DSSTox Substance ID: DTXSID701019025
• Mol file: 161897-74-1.mol

Synonyms:161897-74-1;DTXSID701019025

Chemical Property of (2S)-2-[[(3S,6S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 13
• Exact Mass: 836.45447353
• Heavy Atom Count: 60
• Complexity: 1480

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC3=CC=CC=C3
• Isomeric SMILES: C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC3=CC=CC=C3