Structural Complex
Chemical ID: A1CHJ
IUPAC Name: (1R,2S,3S,6R,7S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-[(2S)-4,4,4-trifluoro-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3-carboxamide (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NCC[C@H]1CCNC(=O)[C@H]1NC[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChI: InChI=1S/C16H23N3O2/c20-15-9(3-5-17-15)4-6-18-16(21)14-13-11-2-1-10(7-11)12(13)8-19-14/h1-2,9-14,19H,3-8H2,(H,17,20)(H,18,21)/t9-,10+,11-,12+,13-,14-/m0/s1
InChI Key: QDESZKXIIXMCNX-IIEFLBBWSA-N
Physiochemical Descriptor:
Formula: C25 H31 F6 N5 O4
Molecular weight: 579.535
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 4
Rotatable Bonds: 10
Heavy Atoms: 40
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1R,2S,3S,6R,7S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-[(2S)-4,4,4-trifluoro-3,3-dimethyl-2-(2,2,2-trifluoroacetamido)butanoyl]-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3-carboxamide (non-preferred name)
OpenEye OEToolkits 3.1.0.0 (1~{R},2~{S},3~{S},6~{R},7~{S})-~{N}-[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-4-[(2~{S})-4,4,4-tris(fluoranyl)-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC(F)(F)C(=O)NC(C(=O)N1CC2C3CC(C=C3)C2C1C(=O)NC(C=N)CC1CCNC1=O)C(C)(C)C(F)(F)F
InChI InChI 1.06 InChI=1S/C25H31F6N5O4/c1-23(2,25(29,30)31)18(35-22(40)24(26,27)28)21(39)36-10-15-11-3-4-12(7-11)16(15)17(36)20(38)34-14(9-32)8-13-5-6-33-19(13)37/h3-4,9,11-18,32H,5-8,10H2,1-2H3,(H,33,37)(H,34,38)(H,35,40)/b32-9-/t11-,12+,13+,14+,15-,16+,17+,18-/m1/s1
InChIKey InChI 1.06 ODRPHVQWTFKPEC-AVIHEAEBSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)([C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2[C@H]3C[C@H](C=C3)[C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]4CCNC4=O)C=N)C(F)(F)F
SMILES CACTVS 3.385 CC(C)([CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]3C[CH](C=C3)[CH]2[CH]1C(=O)N[CH](C[CH]4CCNC4=O)C=N)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H]3[C@@H]4C[C@H]([C@H]3CN2C(=O)[C@H](C(C)(C)C(F)(F)F)NC(=O)C(F)(F)F)C=C4
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)(C(C(=O)N1CC2C3CC(C2C1C(=O)NC(CC4CCNC4=O)C=N)C=C3)NC(=O)C(F)(F)F)C(F)(F)F
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