Basic information
- Standard SMILES
Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC=Cc1ccccc1CC=C3- InChIKey
QRVASWDLGHZUNX-MHZLTWQESA-N- Molecular formula
- C31H38N4O4
- Average molar mass
- 530.7 g/mol
Names & identifiers
- Preferred name
- (2S)-2-(tert-Butoxy)-2-[4,23-dimethyl-22-oxa-1,5,7,8-tetraazapentacyclo[21.2.2.16,9.02,7.013,18]octacosa-2,4,6(28),8,10,13(18),14,16,19-nonaen-3-yl]acetic acid
- IUPAC
- (2S)-2-(4,23-dimethyl-22-oxa-1,5,7,8-tetrazapentacyclo[21.2.2.16,9.02,7.013,18]octacosa-2,4,6(28),8,10,13,15,17,19-nonaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
Names & synonyms
SCHEMBL17019289QRVASWDLGHZUNX-MHZLTWQESA-N(2S)-2-(tert-Butoxy)-2-[4,23-dimethyl-22-oxa-1,5,7,8-tetraazapentacyclo[21.2.2.16,9.02,7.013,18]octacosa-2,4,6(28),8,10,13(18),14,16,19-nonaen-3-yl]acetic acid
Database identifiers
- PubChem CID
- 123749244
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 89.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,030
Related reactions
2 records
Compound notes
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