J3I

(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide

Created: 2016-12-13
Last modified:  2018-01-17

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count2
Bond Count63
Aromatic Bond Count6
2D diagram of J3I
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Chemical Component Summary

Name(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
FormulaC21 H32 N6 O2
Molecular Weight400.518
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCC3CCN(CC3)C(=N)N)N
Canonical SMILESCACTVS3.385 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(N)=N
Canonical SMILESOpenEye OEToolkits2.0.6 [H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
InChIInChI1.03 InChI=1S/C21H32N6O2/c22-17(13-15-5-2-1-3-6-15)20(29)27-10-4-7-18(27)19(28)25-14-16-8-11-26(12-9-16)21(23)24/h1-3,5-6,16-18H,4,7-14,22H2,(H3,23,24)(H,25,28)/t17-,18+/m1/s1
InChIKeyInChI1.03 MQLNFLUDIXFKTN-MSOLQXFVSA-N

Related Resource References

Resource NameReference
PubChem 9843969