methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate

C22H35N3O8 — CID 59035973

IUPACmethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
SMILESCOC(=O)C(CC/C=C(\C)Cn1c(C)noc1=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O8/c1-14(13-24-15(2)23-33-18(24)27)11-10-12-16(17(26)30-9)25(19(28)31-21(3,4)5)20(29)32-22(6,7)8/h11,16H,10,12-13H2,1-9H3/b14-11+
InChIKeyRLCSZSWCGIDWQF-SDNWHVSQSA-N
MW469.54 g/mol
LogP3.59
Rot. Bonds7

About methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate

methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate (PubChem CID 59035973) has the molecular formula C22H35N3O8 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
PubChem CID59035973
Molecular FormulaC22H35N3O8
Molecular Weight469.54 g/mol
Exact Mass469.24
IUPAC Namemethyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
SMILESCOC(=O)C(CC/C=C(\C)Cn1c(C)noc1=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35N3O8/c1-14(13-24-15(2)23-33-18(24)27)11-10-12-16(17(26)30-9)25(19(28)31-21(3,4)5)20(29)32-22(6,7)8/h11,16H,10,12-13H2,1-9H3/b14-11+
InChIKeyRLCSZSWCGIDWQF-SDNWHVSQSA-N
XLogP3.59
TPSA130.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 7-O-methyl (Z,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhept-2-enedioate
CID 59050686
methyl (2S)-7-(1-aminoethylideneamino)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluorohept-5-enoate
CID 91226011
tert-butyl N-[(Z)-6-fluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-1-oxo-1-(2H-tetrazol-5-ylamino)hept-5-en-2-yl]carbamate
CID 21017917
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 85448839
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
(2R)-2-[(E,5S)-5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methoxy-6-oxohex-1-enyl]pentanedioic acid
CID 25194368
methyl (Z)-2-amino-5-fluoro-6-(fluoromethyl)-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate
CID 142125228
methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate
CID 89252722
methyl (2S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-hydroxy-6-nitrohexanoate
CID 11373137
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pentanoate
CID 11036865
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoate
CID 170537255

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The IUPAC name of methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate (CID 59035973) is methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate.
What is the SMILES notation for methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The canonical SMILES for methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate is COC(=O)C(CC/C=C(\C)Cn1c(C)noc1=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
The InChIKey is RLCSZSWCGIDWQF-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H35N3O8/c1-14(13-24-15(2)23-33-18(24)27)11-10-12-16(17(26)30-9)25(19(28)31-21(3,4)5)20(29)32-22(6,7)8/h11,16H,10,12-13H2,1-9H3/b14-11+.
What are the key properties of methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate?
methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate has a molecular weight of 469.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methyl-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-5-enoate is sourced from PubChem (CID 59035973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).