A1BIA

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

Created:2024-11-22
Last modified:  2025-11-19

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count3
Bond Count77
Aromatic Bond Count12
2D diagram of A1BIA
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Chemical Component Summary

NameN-(3-{bis[2-(pyridin-2-yl)ethyl]amino}propyl)-5-[(3aR,4R,6aS)-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}-[3-[bis(2-pyridin-2-ylethyl)amino]propyl]pentanamide
FormulaC27 H38 N6 O2 S
Molecular Weight510.695
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C1NC2C(CCCCC(=O)NCCCN(CCc3ccccn3)CCc3ccccn3)SCC2N1
SMILESCACTVS3.385O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCN(CCc3ccccn3)CCc4ccccn4
SMILESOpenEye OEToolkits3.1.0.0c1ccnc(c1)CCN(CCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3)CCc4ccccn4
Canonical SMILESCACTVS3.385 O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN(CCc3ccccn3)CCc4ccccn4
Canonical SMILESOpenEye OEToolkits3.1.0.0 c1ccnc(c1)CCN(CCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)CCc4ccccn4
InChIInChI1.06 InChI=1S/C27H38N6O2S/c34-25(11-2-1-10-24-26-23(20-36-24)31-27(35)32-26)30-16-7-17-33(18-12-21-8-3-5-14-28-21)19-13-22-9-4-6-15-29-22/h3-6,8-9,14-15,23-24,26H,1-2,7,10-13,16-20H2,(H,30,34)(H2,31,32,35)/t23-,24-,26-/m1/s1
InChIKeyInChI1.06 UQOFISLZDAPJQV-DGWZTRNLSA-N

Related Resource References

Resource NameReference
PubChem 137349980