RZD

(2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate

Created: 2010-07-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count2
Bond Count62
Aromatic Bond Count10
2D diagram of RZD
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Chemical Component Summary

Name(2R)-2-(acetylamino)-3-[(2S)-2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrrolidin-1-yl]propyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(2R)-2-acetamido-3-[(1S,2S)-2-[2-(1H-indol-3-yl)ethylcarbamoyl]pyrrolidin-1-yl]propyl] dihydrogen phosphate
FormulaC20 H29 N4 O6 P
Molecular Weight452.441
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=P(O)(O)OCC(NC(=O)C)CN3C(C(=O)NCCc2c1ccccc1nc2)CCC3
SMILESCACTVS3.370CC(=O)N[CH](CO[P](O)(O)=O)CN1CCC[CH]1C(=O)NCCc2c[nH]c3ccccc23
SMILESOpenEye OEToolkits1.7.0CC(=O)NC(CN1CCCC1C(=O)NCCc2c[nH]c3c2cccc3)COP(=O)(O)O
Canonical SMILESCACTVS3.370 CC(=O)N[C@@H](CO[P](O)(O)=O)CN1CCC[C@H]1C(=O)NCCc2c[nH]c3ccccc23
Canonical SMILESOpenEye OEToolkits1.7.0 CC(=O)N[C@H](C[N@@]1CCC[C@H]1C(=O)NCCc2c[nH]c3c2cccc3)COP(=O)(O)O
InChIInChI1.03 InChI=1S/C20H29N4O6P/c1-14(25)23-16(13-30-31(27,28)29)12-24-10-4-7-19(24)20(26)21-9-8-15-11-22-18-6-3-2-5-17(15)18/h2-3,5-6,11,16,19,22H,4,7-10,12-13H2,1H3,(H,21,26)(H,23,25)(H2,27,28,29)/t16-,19+/m1/s1
InChIKeyInChI1.03 FDBFLFSQEGXOJR-APWZRJJASA-N

Related Resource References

Resource NameReference
PubChem 54754544