C3A

ALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROLIDIN-3-YLPROPYL}CARBAMATE

Created:2006-01-24
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count76
Chiral Atom Count2
Bond Count80
Aromatic Bond Count17
2D diagram of C3A
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Chemical Component Summary

NameALLYL {(1S)-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]-3-PYRROLIDIN-3-YLPROPYL}CARBAMATE
Systematic Name (OpenEye OEToolkits)prop-2-enyl N-[(2R)-1-[5-[[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxo-4-[(3R)-pyrrolidin-3-yl]butan-2-yl]carbamate
FormulaC31 H35 N5 O5
Molecular Weight557.64
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1nc(on1)Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)OC\C=C)CCC5CCNC5
SMILESCACTVS3.341C=CCOC(=O)N[CH](CC[CH]1CCNC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2
SMILESOpenEye OEToolkits1.5.0C=CCOC(=O)NC(CCC1CCNC1)C(=O)c2nc(on2)Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4
Canonical SMILESCACTVS3.341 C=CCOC(=O)N[C@H](CC[C@@H]1CCNC1)C(=O)c2noc(Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4)n2
Canonical SMILESOpenEye OEToolkits1.5.0 C=CCOC(=O)N[C@H](CC[C@@H]1CCNC1)C(=O)c2nc(on2)Cc3ccc(cc3)C(=O)NC4Cc5ccccc5C4
InChIInChI1.03 InChI=1S/C31H35N5O5/c1-2-15-40-31(39)34-26(12-9-21-13-14-32-19-21)28(37)29-35-27(41-36-29)16-20-7-10-22(11-8-20)30(38)33-25-17-23-5-3-4-6-24(23)18-25/h2-8,10-11,21,25-26,32H,1,9,12-19H2,(H,33,38)(H,34,39)/t21-,26-/m1/s1
InChIKeyInChI1.03 YCRRSNQAJBEKFO-QFQXNSOFSA-N

Related Resource References

Resource NameReference
PubChem 6857706