M6S

(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide

Created: 2012-09-14
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count2
Bond Count68
Aromatic Bond Count6
2D diagram of M6S
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Chemical Component Summary

Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide
FormulaC23 H34 N6 O3
Molecular Weight442.554
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)NC)C2CCCCC2)CC3
SMILESCACTVS3.385CNC(=O)CN[CH](C1CCCCC1)C(=O)N2CC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
SMILESOpenEye OEToolkits1.9.2CNC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCc3ccc(cc3)C(=N)N
Canonical SMILESCACTVS3.385 CNC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
Canonical SMILESOpenEye OEToolkits1.9.2 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)NC)\N
InChIInChI1.03 InChI=1S/C23H34N6O3/c1-26-19(30)14-27-20(16-5-3-2-4-6-16)23(32)29-12-11-18(29)22(31)28-13-15-7-9-17(10-8-15)21(24)25/h7-10,16,18,20,27H,2-6,11-14H2,1H3,(H3,24,25)(H,26,30)(H,28,31)/t18-,20+/m0/s1
InChIKeyInChI1.03 SDEUQAIXWAGFLP-AZUAARDMSA-N

Related Resource References

Resource NameReference
PubChem 70680438