00P

(5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

Created:2010-10-28
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count65
Aromatic Bond Count6
2D diagram of 00P

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Chemical Component Summary

Name(5S)-N-[(trans-4-aminocyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
Systematic Name (OpenEye OEToolkits)(5S)-N-[(4-azanylcyclohexyl)methyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
FormulaC22 H29 N5 O5 S
Molecular Weight475.561
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NCC4CCC(N)CC4
SMILESCACTVS3.370N[CH]1CC[CH](CC1)CNC(=O)[CH]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccccc4)C3=O
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=CC(N3C2=O)C(=O)NCC4CCC(CC4)N
Canonical SMILESCACTVS3.370 N[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]2C=CCN3N2C(=O)N(CC[S](=O)(=O)c4ccccc4)C3=O
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NCC4CCC(CC4)N
InChIInChI1.03 InChI=1S/C22H29N5O5S/c23-17-10-8-16(9-11-17)15-24-20(28)19-7-4-12-26-21(29)25(22(30)27(19)26)13-14-33(31,32)18-5-2-1-3-6-18/h1-7,16-17,19H,8-15,23H2,(H,24,28)/t16-,17-,19-/m0/s1
InChIKeyInChI1.03 PTMIAKQUJFKTNB-LNLFQRSKSA-N