A1BLH

N-(5-{bis[(pyridin-2-yl)methyl]amino}pentyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

Created:2024-12-16
Last modified:  2025-12-17

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count3
Bond Count77
Aromatic Bond Count12
2D diagram of A1BLH
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Chemical Component Summary

NameN-(5-{bis[(pyridin-2-yl)methyl]amino}pentyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Systematic Name (OpenEye OEToolkits)5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[5-[bis(pyridin-2-ylmethyl)amino]pentyl]pentanamide
FormulaC27 H38 N6 O2 S
Molecular Weight510.695
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C1NC2C(CCCCC(=O)NCCCCCN(Cc3ccccn3)Cc3ccccn3)SCC2N1
SMILESCACTVS3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCCCN(Cc3ccccn3)Cc4ccccn4
SMILESOpenEye OEToolkits3.1.0.0c1ccnc(c1)CN(CCCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)Cc4ccccn4
Canonical SMILESCACTVS3.385 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCN(Cc3ccccn3)Cc4ccccn4
Canonical SMILESOpenEye OEToolkits3.1.0.0 c1ccnc(c1)CN(CCCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)Cc4ccccn4
InChIInChI1.06 InChI=1S/C27H38N6O2S/c34-25(13-3-2-12-24-26-23(20-36-24)31-27(35)32-26)30-16-6-1-9-17-33(18-21-10-4-7-14-28-21)19-22-11-5-8-15-29-22/h4-5,7-8,10-11,14-15,23-24,26H,1-3,6,9,12-13,16-20H2,(H,30,34)(H2,31,32,35)/t23-,24-,26-/m0/s1
InChIKeyInChI1.06 WXSQDQBSLPVFPS-GNKBHMEESA-N