UNPD50070
AlkaPlorer ID: AK075789
Synonym: None
IUPAC Name: (Z)-6-[(2R,5R,8R,11R,12S)-8-benzyl-5,12-dimethyl-3,6,9,13-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclotridec-11-yl]hex-4-enamide
Structure
SMILES: CC(C)[C@H]1N=C(O)[C@@H](C)[C@@H](C/C=C\CCC(=N)O)N=C(O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H](C)N=C1O
InChI: InChI=1S/C27H39N5O5/c1-16(2)23-27(37)29-18(4)25(35)31-21(15-19-11-7-5-8-12-19)26(36)30-20(17(3)24(34)32-23)13-9-6-10-14-22(28)33/h5-9,11-12,16-18,20-21,23H,10,13-15H2,1-4H3,(H2,28,33)(H,29,37)(H,30,36)(H,31,35)(H,32,34)/b9-6-/t17-,18+,20+,21+,23+/m0/s1
InChIKey: VADNNPZELPREQB-GIORXHJXSA-N
Source
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Properties Information
Molecule Weight: 513.6390000000002
TPSA？: 174.43999999999997
MolLogP？: 5.116870000000003
Number of H-Donors: 6
Number of H-Acceptors: 5
RingCount: 2