CHEBI:149884 - Ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
ChEBI ID CHEBI:149884
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C33H42N4O7
Net Charge 0
Average Mass 606.720
Monoisotopic Mass 606.30535
InChI InChI=1S/C33H42N4O7/c1-4-43-28(38)16-15-26(20-25-17-18-34-30(25)39)35-31(40)27(19-23-11-7-5-8-12-23)36-32(41)29(22(2)3)37-33(42)44-21-24-13-9-6-10-14-24/h5-16,22,25-27,29H,4,17-21H2,1-3H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/b16-15+/t25-,26+,27-,29-/m0/s1
InChIKey MQOSRSSZYUXZNH-XFFCECHOSA-N
SMILES C(N[C@H](C(N[C@H](\C=C\C(=O)OCC)C[C@H]1C(NCC1)=O)=O)CC2=CC=CC=C2)([C@@H](NC(=O)OCC3=CC=CC=C3)C(C)C)=O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): anticoronaviral agent
Any antiviral agent which inhibits the activity of coronaviruses.
(via Ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CHEBI:149884) has role anticoronaviral agent (CHEBI:149553)
Ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CHEBI:149884) is a dipeptide (CHEBI:46761)
General Comment
2020-05-22 anti-coronaviral activity data of this compound obtained from ChEMBL