DX9

(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid

Created: 1999-07-08
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count2
Bond Count64
Aromatic Bond Count17
2D diagram of DX9
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Chemical Component Summary

Name(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-({(3R)-1-[(1Z)-ethanimidoyl]pyrrolidin-3-yl}oxy)phenyl]propanoic acid
SynonymsDX9056A
Systematic Name (OpenEye OEToolkits)(2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid
FormulaC26 H28 N4 O3
Molecular Weight444.526
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(c2ccc(OC1CCN(C(=[N@H])C)C1)cc2)Cc4cc3cc(C(=[N@H])N)ccc3cc4
SMILESCACTVS3.341CC(=N)N1CC[CH](C1)Oc2ccc(cc2)[CH](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O
SMILESOpenEye OEToolkits1.5.0[H]N=C(C)N1CCC(C1)Oc2ccc(cc2)C(Cc3ccc4ccc(cc4c3)C(=N[H])N)C(=O)O
Canonical SMILESCACTVS3.341 CC(=N)N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)C(N)=N)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 [H]/N=C(\C)/N1CC[C@@H](C1)Oc2ccc(cc2)[C@H](Cc3ccc4ccc(cc4c3)/C(=N/[H])/N)C(=O)O
InChIInChI1.03 InChI=1S/C26H28N4O3/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32)/b27-16+/t23-,24-/m0/s1
InChIKeyInChI1.03 AGRCGQSFFMCBRE-DGUCVARSSA-N