[(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate

C24H26N2O8 — CID 101441701

IUPAC[(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
SMILESCOc1cc(C(=O)O[C@H](C(=O)NCC(=O)N/C(=C/O)C(C)=O)[C@]2(C)CO2)c2cccc(C)c2c1
InChIInChI=1S/C24H26N2O8/c1-13-6-5-7-16-17(13)8-15(32-4)9-18(16)23(31)34-21(24(3)12-33-24)22(30)25-10-20(29)26-19(11-27)14(2)28/h5-9,11,21,27H,10,12H2,1-4H3,(H,25,30)(H,26,29)/b19-11+/t21-,24+/m1/s1
InChIKeyDMOPJIFCMMQZAA-QRWLZIASSA-N
MW470.48 g/mol
LogP1.69
Rot. Bonds9

About [(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate

[(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate (PubChem CID 101441701) has the molecular formula C24H26N2O8 and a molecular weight of 470.48 g/mol. Its IUPAC name is [(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate.

Molecular Properties

Compound Name[(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
PubChem CID101441701
Molecular FormulaC24H26N2O8
Molecular Weight470.48 g/mol
Exact Mass470.17
IUPAC Name[(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
SMILESCOc1cc(C(=O)O[C@H](C(=O)NCC(=O)N/C(=C/O)C(C)=O)[C@]2(C)CO2)c2cccc(C)c2c1
InChIInChI=1S/C24H26N2O8/c1-13-6-5-7-16-17(13)8-15(32-4)9-18(16)23(31)34-21(24(3)12-33-24)22(30)25-10-20(29)26-19(11-27)14(2)28/h5-9,11,21,27H,10,12H2,1-4H3,(H,25,30)(H,26,29)/b19-11+/t21-,24+/m1/s1
InChIKeyDMOPJIFCMMQZAA-QRWLZIASSA-N
XLogP1.69
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate with MolForge

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Related Compounds

[2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 89150272
[(1S)-2-[[(2R)-1-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 23628810
[(1S)-2-[[3-[[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3,3-dimethoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]amino]-1-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 23628897
[(1S)-2-[[(1E)-2-ethoxy-1-[(5R)-5-(hydroxymethyl)pyrrolidin-2-ylidene]-2-oxoethyl]amino]-1-(2-methyloxiran-2-yl)-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 101080724
[(1S)-2-[[(1E)-1-[(3R,4R,5S)-3-acetyloxy-4-hydroxy-1-azabicyclo[3.1.0]hexan-2-ylidene]-2-[[(Z)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate;2-aminocyclohexane-1-carboxylic acid
CID 87821255
[(1S)-2-[[(1E)-1-[(5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-ylidene]-2-ethoxy-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 11735311
benzyl (2R)-2-[(E,2R,3S)-3-acetyloxy-4-bromo-5-[[(2S)-2-(3-methoxy-5-methylnaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetyl]amino]-6-oxo-6-(2-oxopropylamino)hex-4-en-2-yl]aziridine-1-carboxylate
CID 134971102
(2S)-2-(3-methoxynaphthalene-1-carbonyl)oxy-2-[(2S)-2-methyloxiran-2-yl]acetic acid
CID 101352654
3-methoxy-5-methylnaphthalene-1-carbonyl chloride
CID 11075375
3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
CID 101364670
2-fluoro-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-methylbenzamide
CID 122144197
methyl 2,2-bis(4-methoxyphenyl)-7-methylbenzo[h]chromene-5-carboxylate
CID 142000328

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The IUPAC name of [(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate (CID 101441701) is [(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate.
What is the SMILES notation for [(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The canonical SMILES for [(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate is COc1cc(C(=O)O[C@H](C(=O)NCC(=O)N/C(=C/O)C(C)=O)[C@]2(C)CO2)c2cccc(C)c2c1.
What is the InChIKey of [(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
The InChIKey is DMOPJIFCMMQZAA-QRWLZIASSA-N. The full InChI is InChI=1S/C24H26N2O8/c1-13-6-5-7-16-17(13)8-15(32-4)9-18(16)23(31)34-21(24(3)12-33-24)22(30)25-10-20(29)26-19(11-27)14(2)28/h5-9,11,21,27H,10,12H2,1-4H3,(H,25,30)(H,26,29)/b19-11+/t21-,24+/m1/s1.
What are the key properties of [(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate?
[(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate has a molecular weight of 470.48 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[[2-[[(E)-1-hydroxy-3-oxobut-1-en-2-yl]amino]-2-oxoethyl]amino]-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate is sourced from PubChem (CID 101441701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).