C4A

ETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]PENTYL}CARBAMATE

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

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count1
Bond Count74
Aromatic Bond Count17
2D diagram of C4A
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Chemical Component Summary

NameETHYL {(1S)-5-AMINO-1-[(5-{4-[(2,3-DIHYDRO-1H-INDEN-2-YLAMINO)CARBONYL]BENZYL}-1,2,4-OXADIAZOL-3-YL)CARBONYL]PENTYL}CARBAMATE
Systematic Name (OpenEye OEToolkits)ethyl N-[(2S)-6-amino-1-[5-[[4-(2,3-dihydro-1H-inden-2-ylcarbamoyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]-1-oxo-hexan-2-yl]carbamate
FormulaC28 H33 N5 O5
Molecular Weight519.592
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1nc(on1)Cc4ccc(C(=O)NC3Cc2ccccc2C3)cc4)C(NC(=O)OCC)CCCCN
SMILESCACTVS3.341CCOC(=O)N[CH](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3)n1
SMILESOpenEye OEToolkits1.5.0CCOC(=O)NC(CCCCN)C(=O)c1nc(on1)Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3
Canonical SMILESCACTVS3.341 CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3)n1
Canonical SMILESOpenEye OEToolkits1.5.0 CCOC(=O)N[C@@H](CCCCN)C(=O)c1nc(on1)Cc2ccc(cc2)C(=O)NC3Cc4ccccc4C3
InChIInChI1.03 InChI=1S/C28H33N5O5/c1-2-37-28(36)31-23(9-5-6-14-29)25(34)26-32-24(38-33-26)15-18-10-12-19(13-11-18)27(35)30-22-16-20-7-3-4-8-21(20)17-22/h3-4,7-8,10-13,22-23H,2,5-6,9,14-17,29H2,1H3,(H,30,35)(H,31,36)/t23-/m0/s1
InChIKeyInChI1.03 PWHBUXLKTXHYAP-QHCPKHFHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL214368
PubChem 6857707
ChEMBL CHEMBL214368