Structural Complex
Chemical ID: A1DAK
IUPAC Name: N-(trifluoroacetyl)-D-phenylalanyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
Formal Charge: 0
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NCC[C@@H]1CCNC1=O
InChI: InChI=1S/C24H29N3O3/c28-22(12-11-18-7-3-1-4-8-18)27-21(17-19-9-5-2-6-10-19)24(30)26-16-14-20-13-15-25-23(20)29/h1-10,20-21H,11-17H2,(H,25,29)(H,26,30)(H,27,28)/t20-,21-/m0/s1
InChI Key: CSDASLLTNKRFRX-SFTDATJTSA-N
Physiochemical Descriptor:
Formula: C27 H30 F3 N5 O4
Molecular weight: 545.553
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 5
Rotatable Bonds: 12
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-(trifluoroacetyl)-D-phenylalanyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
OpenEye OEToolkits 3.1.0.0 (2~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(2~{R})-3-phenyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanoyl]amino]propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC(F)(F)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)C=N
InChI InChI 1.06 InChI=1S/C27H30F3N5O4/c28-27(29,30)26(39)35-22(14-18-9-5-2-6-10-18)25(38)34-21(13-17-7-3-1-4-8-17)24(37)33-20(16-31)15-19-11-12-32-23(19)36/h1-10,16,19-22,31H,11-15H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)/b31-16-/t19-,20-,21-,22+/m0/s1
InChIKey InChI 1.06 YYCJAYZMYBJOBU-LWULPBRVSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)(F)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N
SMILES CACTVS 3.385 FC(F)(F)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)C=N
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccccc3)NC(=O)C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)CC(C(=O)NC(CC2CCNC2=O)C=N)NC(=O)C(Cc3ccccc3)NC(=O)C(F)(F)F
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