2A4

(2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide

Created: 2013-09-16
Last modified:  2015-03-18

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Chemical Details

Formal Charge0
Atom Count120
Chiral Atom Count2
Bond Count126
Aromatic Bond Count24
2D diagram of 2A4
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Chemical Component Summary

Name(2R,4S)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-dimethyl-1,3-dioxolane-2,4-dicarboxamide
Systematic Name (OpenEye OEToolkits)(2R,4S)-N2,N4-bis[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]carbonylphenyl]-5,5-dimethyl-4-oxidanyl-2-(2-oxidanylpropan-2-yl)-1,3-dioxolane-2,4-dicarboxamide
FormulaC48 H58 N6 O8
Molecular Weight847.01
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc3cc(C(=O)N2CCC(c1cccc(c1)CN)CC2)ccc3)C4(OC(C(O)(O4)C(=O)Nc7cc(C(=O)N6CCC(c5cccc(c5)CN)CC6)ccc7)(C)C)C(O)(C)C
SMILESCACTVS3.385CC(C)(O)[C]1(OC(C)(C)[C](O)(O1)C(=O)Nc2cccc(c2)C(=O)N3CC[CH](CC3)c4cccc(CN)c4)C(=O)Nc5cccc(c5)C(=O)N6CC[CH](CC6)c7cccc(CN)c7
SMILESOpenEye OEToolkits1.7.6CC1(C(OC(O1)(C(=O)Nc2cccc(c2)C(=O)N3CCC(CC3)c4cccc(c4)CN)C(C)(C)O)(C(=O)Nc5cccc(c5)C(=O)N6CCC(CC6)c7cccc(c7)CN)O)C
Canonical SMILESCACTVS3.385 CC(C)(O)[C@]1(OC(C)(C)[C@](O)(O1)C(=O)Nc2cccc(c2)C(=O)N3CC[C@@H](CC3)c4cccc(CN)c4)C(=O)Nc5cccc(c5)C(=O)N6CC[C@H](CC6)c7cccc(CN)c7
Canonical SMILESOpenEye OEToolkits1.7.6 CC1([C@](O[C@@](O1)(C(=O)Nc2cccc(c2)C(=O)N3CCC(CC3)c4cccc(c4)CN)C(C)(C)O)(C(=O)Nc5cccc(c5)C(=O)N6CCC(CC6)c7cccc(c7)CN)O)C
InChIInChI1.03 InChI=1S/C48H58N6O8/c1-45(2,59)48(44(58)52-40-16-8-14-38(28-40)42(56)54-23-19-34(20-24-54)36-12-6-10-32(26-36)30-50)61-46(3,4)47(60,62-48)43(57)51-39-15-7-13-37(27-39)41(55)53-21-17-33(18-22-53)35-11-5-9-31(25-35)29-49/h5-16,25-28,33-34,59-60H,17-24,29-30,49-50H2,1-4H3,(H,51,57)(H,52,58)/t47-,48+/m1/s1
InChIKeyInChI1.03 UQBHGHYHMDIPAL-QGSYYBFSSA-N

Related Resource References

Resource NameReference
PubChem 91623326