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CAT: 0926-BN178815-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BN178815-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
884650-98-0
Smiles
CC (C) C[C@H] (NC (=O) [C@@H] (NC (=O) [C@H] (C) NC (=O) c1cc (C) on1) C (C) C) C (=O) N[C@@H] (C[C@@H]2CCNC2=O) \C=C\C (=O) OCc3ccccc3
Molecular Formula
C35H48N6O8
Molecular Weight
680.79 g/mol
Controlled
No

Chemical Information

(E)-(4S,6S)-8-Methyl-6-((S)-3-methyl-2-((S)-2-((5-methyl-isoxazole-3-carbonyl)-amino)-propionylamino)-butyrylamino)-5-oxo-4-((R)-2-oxo-pyrrolidin-3-ylmethyl)-non-2-enoic acid benzyl ester

N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valyl-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-3-en-2-yl}-L-leucinamide is a tripeptide resulting from the formal condensation of the carboxy group of N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valine with the amino group of benzyl (2E,4S)-4-(L-leucylamino)-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate. It is an inhibitor of the main protease of SARS-CoV-2. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an anticoronaviral agent and an antiviral agent. It is a tripeptide, a member of isoxazoles, a member of pyrrolidin-2-ones and a benzyl ester.

CAS Number884650-98-0
PubChem CID6323191
IUPAC Namebenzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Molecular FormulaC35H48N6O8
Molecular Weight680.8
XLogP3.4
Topological Polar Surface Area198
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Heavy Atom Count49
Formal Charge0
Complexity1190
SMILES
CC1=CC(=NO1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)/C=C/C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
InChIKey
IDBWWEGDLCFCTD-VNEMRZQUSA-N
Chemical Structure
2D Structure
2D structure of (E)-(4S,6S)-8-Methyl-6-((S)-3-methyl-2-((S)-2-((5-methyl-isoxazole-3-carbonyl)-amino)-propionylamino)-butyrylamino)-5-oxo-4-((R)-2-oxo-pyrrolidin-3-ylmethyl)-non-2-enoic acid benzyl ester
CAS: 884650-98-0
CID: 6323191
Formula: C35H48N6O8
MW: 680.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight680.8
XLogP33.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Exact Mass680.35336251
Monoisotopic Mass680.35336251
Topological Polar Surface Area198 Ų
Heavy Atom Count49
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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