Basic information
- CAS
94593-78-9- Standard SMILES
CCC(C)C1CC(=O)NC(CCN)C(=O)NC(C(C)C)C(=O)NC(CCN)C(=O)NC(Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)NC(CCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)O1- InChIKey
DTKPLFMHHIBZIK-UHFFFAOYSA-N- Molecular formula
- C53H90N12O12
- Average molar mass
- 1,087.4 g/mol
- Monoisotopic mass
- 1,086.68011635
Names & identifiers
- Preferred name
- cyclo[DL-Dab-DL-Phe-DL-Leu-DL-Dab-DL-Val-DL-Leu-DL-Ser-ObAla(3-sBu)-DL-Dab-DL-Val]
- IUPAC
- 12,21,27-tris(2-aminoethyl)-18-benzyl-31-butan-2-yl-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
Database identifiers
- CAS
94593-78-9- PubChem CID
- 196320
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 386 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 17
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 1,950
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…