A1IU3

1-[(1~{S})-2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-1-phenyl-ethyl]-3-[[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea

Created:2024-11-25
Last modified:  2025-11-05

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count4
Bond Count77
Aromatic Bond Count18
2D diagram of A1IU3
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Chemical Component Summary

Name1-[(1~{S})-2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-1-phenyl-ethyl]-3-[[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea
Systematic Name (OpenEye OEToolkits)1-[(1~{S})-2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-1-phenyl-ethyl]-3-[[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea
FormulaC30 H32 Br N5 O4
Molecular Weight606.51
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385O[CH]1CO[CH]2C[CH]1Nc3ccc(CNC(=O)N[CH](C(=O)N4CCCN4c5ccccc5Br)c6ccccc6)cc23
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)C(C(=O)N2CCCN2c3ccccc3Br)NC(=O)NCc4ccc5c(c4)C6CC(N5)C(CO6)O
Canonical SMILESCACTVS3.385 O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(CNC(=O)N[C@H](C(=O)N4CCCN4c5ccccc5Br)c6ccccc6)cc23
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)[C@@H](C(=O)N2CCCN2c3ccccc3Br)NC(=O)NCc4ccc5c(c4)[C@H]6C[C@@H](N5)[C@@H](CO6)O
InChIInChI1.06 InChI=1S/C30H32BrN5O4/c31-22-9-4-5-10-25(22)35-13-6-14-36(35)29(38)28(20-7-2-1-3-8-20)34-30(39)32-17-19-11-12-23-21(15-19)27-16-24(33-23)26(37)18-40-27/h1-5,7-12,15,24,26-28,33,37H,6,13-14,16-18H2,(H2,32,34,39)/t24-,26-,27+,28-/m1/s1
InChIKeyInChI1.06 RTBDXIOARRJWTD-AOGFTHLWSA-N

Related Resource References

Resource NameReference
PubChem 177692748