2CN113

CHEBI:180645 ·resolve ·ANTIVIRAL ·EXACT SEEDED

An oligopeptide that is N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N2-carboxy-L-leucinamide in which the carboxy group is protected by a Cbz group. It is a SARS-CoV-2 Nsp5 main protease inhibitor that inhibits SARS-CoV-2 replication. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

CHEBI:140324 CHEBI:140324
CHEBI:140325 CHEBI:140325
CHEBI:25676 CHEBI:25676
CHEBI:35850 CHEBI:35850
CHEBI:78840 CHEBI:78840
CHEBI:90628 CHEBI:90628

Chemical structure

Computed structure properties
Molecular formula	C21H31N3O6S
Charge	0
Average mass	453.561 Da
Monoisotopic mass	453.19336 Da
Source	ChEBI
InChIKey	XNUMKBHURGKYTO-JWSDNSILSA-N

SMILES

CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CCC(N)=O

InChI

InChI=1S/C21H31N3O6S/c1-15(2)13-18(24-21(27)30-14-16-7-5-4-6-8-16)20(26)23-17(9-10-19(22)25)11-12-31(3,28)29/h4-8,11-12,15,17-18H,9-10,13-14H2,1-3H3,(H2,22,25)(H,23,26)(H,24,27)/b12-11+/t17-,18-/m0/s1

Also called

N-[(1E,3S)-6-amino-1-(methylsulfonyl)-6-oxohex-1-en-3-yl]-N2-[(benzyloxy)carbonyl]-L-leucinamide (EXACT_SYNONYM)— chebi
Cbz-Leu-Gln-VS (EXACT_SYNONYM)— chebi
N-[(1E,3S)-6-amino-1-(methanesulfonyl)-6-oxohex-1-en-3-yl]-N2-[(benzyloxy)carbonyl]-L-leucinamide (EXACT_SYNONYM)— chebi
benzyl N-[(1S)-1-{[(1E,3S)-5-carbamoyl-1-methanesulfonylpent-1-en-3-yl]carbamoyl}-3-methylbutyl]carbamate (EXACT_SYNONYM)— chebi

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

CHEBI:149553 CHEBI:149553

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:180645`	2CN113	`antibioticmech:chebi-fdb49c6547`	2026-08-30

Mechanism summary

Mode of action: VIRAL_PROTEASE_INHIBITION microbial target — Assigned from ChEBI role CHEBI:147285 (EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor). ChEBI asserts the role on the compound. The role names a target specific to the microbe or virus — see mode_of_action_target_scope. Not a curator's mechanistic review.

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record.