U04

({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER

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

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count63
Aromatic Bond Count17
2D diagram of U04

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Chemical Component Summary

Name({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3-YL)-PROPYL]-PHENYLCARBAMOYL}-METHYL)-CARBAMIC ACID TERT-BUTYL ESTER
SynonymsU097410
Systematic Name (OpenEye OEToolkits)tert-butyl N-[2-[[3-[(1S)-1-(4-hydroxy-2-oxo-chromen-3-yl)propyl]phenyl]amino]-2-oxo-ethyl]carbamate
FormulaC25 H28 N2 O6
Molecular Weight452.5
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC(C)(C)C)NCC(=O)Nc1cccc(c1)C(C2=C(O)c3c(OC2=O)cccc3)CC
SMILESCACTVS3.341CC[CH](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=O
SMILESOpenEye OEToolkits1.5.0CCC(c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)C2=C(c3ccccc3OC2=O)O
Canonical SMILESCACTVS3.341 CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)C2=C(O)c3ccccc3OC2=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC[C@@H](c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C)C2=C(c3ccccc3OC2=O)O
InChIInChI1.03 InChI=1S/C25H28N2O6/c1-5-17(21-22(29)18-11-6-7-12-19(18)32-23(21)30)15-9-8-10-16(13-15)27-20(28)14-26-24(31)33-25(2,3)4/h6-13,17,29H,5,14H2,1-4H3,(H,26,31)(H,27,28)/t17-/m0/s1
InChIKeyInChI1.03 QUQQVMVIWCUYFV-KRWDZBQOSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB08664 
Name({3-[1-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-propyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester
Groups experimental
Synonyms
  • tert-butyl N-[({3-[(1S)-1-(4-hydroxy-2-oxo-2H-chromen-3-yl)propyl]phenyl}carbamoyl)methyl]carbamate
  • ({3-[1-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-propyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Gag-Pol polyproteinMGARNSVLRGKKADELERIRLRPGGKKKYRLKHIVWAANKLDRFGLAESL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 54689025