A1ILX

~{N}-[4-[(1~{R},3~{R})-3-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]carbamoylamino]cyclopentyl]oxy-3-chloranyl-phenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]propanamide

Created:2024-08-20
Last modified:  2024-12-18

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count4
Bond Count74
Aromatic Bond Count12
2D diagram of A1ILX
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Chemical Component Summary

Name~{N}-[4-[(1~{R},3~{R})-3-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]carbamoylamino]cyclopentyl]oxy-3-chloranyl-phenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]propanamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-[(1~{R},3~{R})-3-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]carbamoylamino]cyclopentyl]oxy-3-chloranyl-phenyl]-~{N}-[(1~{S})-1-(4-chlorophenyl)ethyl]propanamide
FormulaC27 H33 Cl2 N3 O5 S
Molecular Weight582.539
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCC(=O)N([CH](C)c1ccc(Cl)cc1)c2ccc(O[CH]3CC[CH](C3)NC(=O)N[CH]4CC[S](=O)(=O)C4)c(Cl)c2
SMILESOpenEye OEToolkits2.0.7CCC(=O)N(c1ccc(c(c1)Cl)OC2CCC(C2)NC(=O)NC3CCS(=O)(=O)C3)C(C)c4ccc(cc4)Cl
Canonical SMILESCACTVS3.385 CCC(=O)N([C@@H](C)c1ccc(Cl)cc1)c2ccc(O[C@@H]3CC[C@H](C3)NC(=O)N[C@@H]4CC[S](=O)(=O)C4)c(Cl)c2
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(=O)N(c1ccc(c(c1)Cl)O[C@@H]2CC[C@H](C2)NC(=O)N[C@@H]3CCS(=O)(=O)C3)[C@@H](C)c4ccc(cc4)Cl
InChIInChI1.06 InChI=1S/C27H33Cl2N3O5S/c1-3-26(33)32(17(2)18-4-6-19(28)7-5-18)22-9-11-25(24(29)15-22)37-23-10-8-20(14-23)30-27(34)31-21-12-13-38(35,36)16-21/h4-7,9,11,15,17,20-21,23H,3,8,10,12-14,16H2,1-2H3,(H2,30,31,34)/t17-,20-,21-,23-/m1/s1
InChIKeyInChI1.06 PNLMIXVXXGBETG-XMXZMMKCSA-N