A1IRW

methyl-N-[(2S)-1-[(5R)-5-[[(2S)-1-azanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

Created:2024-10-14
Last modified:  2025-06-11

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count4
Bond Count68
Aromatic Bond Count0
2D diagram of A1IRW
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Chemical Component Summary

Namemethyl-N-[(2S)-1-[(5R)-5-[[(2S)-1-azanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]carbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)methyl ~{N}-[(2~{S})-1-[(5~{R})-5-[[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]carbamoyl]-3,3-dimethyl-1,3-azasilolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
FormulaC21 H35 N5 O5 Si
Molecular Weight465.619
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COC(=O)N[CH](C(=O)N1C[Si](C)(C)C[CH]1C(=O)N[CH](C[CH]2CCNC2=O)C#N)C(C)(C)C
SMILESOpenEye OEToolkits2.0.7CC(C)(C)C(C(=O)N1C[Si](CC1C(=O)NC(CC2CCNC2=O)C#N)(C)C)NC(=O)OC
Canonical SMILESCACTVS3.385 COC(=O)N[C@H](C(=O)N1C[Si](C)(C)C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(C)(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)[C@@H](C(=O)N1C[Si](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)(C)C)NC(=O)OC
InChIInChI1.06 InChI=1S/C21H35N5O5Si/c1-21(2,3)16(25-20(30)31-4)19(29)26-12-32(5,6)11-15(26)18(28)24-14(10-22)9-13-7-8-23-17(13)27/h13-16H,7-9,11-12H2,1-6H3,(H,23,27)(H,24,28)(H,25,30)/t13-,14-,15-,16+/m0/s1
InChIKeyInChI1.06 VCDXKKVSQDWFRZ-YHUYYLMFSA-N