Basic information
- CAS
15686-70-1- Standard SMILES
CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OCC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O- InChIKey
ALXRNCVIQSDJAO-UHFFFAOYSA-N- Molecular formula
- C37H49N7O9S
- Average molar mass
- 767.9 g/mol
- Monoisotopic mass
- 767.33124734
Names & identifiers
- Preferred name
- 5,9,12,15-Tetrahydroxy-17-{hydroxy[(1-hydroxy-1-imino-3-phenylpropan-2-yl)imino]methyl}-11-[(1H-indol-3-yl)methyl]-2-methyl-14-[2-(methylsulfanyl)ethyl]-4-oxa-6,10,13,16-tetraazanonadeca-5,9,12,15-tetraen-19-oic acid
- IUPAC
- 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-[[2-[[3-(1H-indol-3-yl)-2-[3-(2-methylpropoxycarbonylamino)propanoylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Names & synonyms
15686-70-15,9,12,15-Tetrahydroxy-17-{hydroxy[(1-hydroxy-1-imino-3-phenylpropan-2-yl)imino]methyl}-11-[(1H-indol-3-yl)methyl]-2-methyl-14-[2-(methylsulfanyl)ethyl]-4-oxa-6,10,13,16-tetraazanonadeca-5,9,12,15-tetraen-19-oic acidSCHEMBL1650018BDBM82241DTXSID80935548NSC_444007CAS_5534-95-2
Database identifiers
- CAS
15686-70-1- PubChem CID
- 21701
- DTXSID
DTXSID80935548
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 276 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 23
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,280
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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