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712

Summary
Name:3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE
Formula:C28 H32 F N3 O5 S
Formal charge:0
Formula weight:541.634 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzyl alpha-methyl-D-phenylalaninate
OpenEye OEToolkits1.5.0[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-(methyl-methylsulfonyl-amino)phenyl]methyl (2R)-2-amino-2-methyl-3-phenyl-propanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(N(c1cc(cc(c1)COC(=O)C(N)(C)Cc2ccccc2)C(=O)NC(c3ccc(F)cc3)C)C)C
SMILES_CANONICALCACTVS3.341C[C@@H](NC(=O)c1cc(COC(=O)[C@](C)(N)Cc2ccccc2)cc(c1)N(C)[S](C)(=O)=O)c3ccc(F)cc3
SMILESCACTVS3.341C[CH](NC(=O)c1cc(COC(=O)[C](C)(N)Cc2ccccc2)cc(c1)N(C)[S](C)(=O)=O)c3ccc(F)cc3
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC(=O)[C@@](C)(Cc3ccccc3)N
SMILESOpenEye OEToolkits1.5.0CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)COC(=O)C(C)(Cc3ccccc3)N
InChIInChI1.03InChI=1S/C28H32FN3O5S/c1-19(22-10-12-24(29)13-11-22)31-26(33)23-14-21(15-25(16-23)32(3)38(4,35)36)18-37-27(34)28(2,30)17-20-8-6-5-7-9-20/h5-16,19H,17-18,30H2,1-4H3,(H,31,33)/t19-,28-/m1/s1
InChIKeyInChI1.03PTQRJCCBUDSHTQ-WHLCRQNOSA-N

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PDB entries from 2024-07-10

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