[(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

C27H32N2O8 — CID 101080724

IUPAC[(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
SMILESCCOC(=O)/C(NC(=O)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)C1(C)CO1)=C1/CC[C@H](CO)N1
InChIInChI=1S/C27H32N2O8/c1-5-35-26(33)22(21-10-9-16(13-30)28-21)29-24(31)23(27(3)14-36-27)37-25(32)20-12-17(34-4)11-19-15(2)7-6-8-18(19)20/h6-8,11-12,16,23,28,30H,5,9-10,13-14H2,1-4H3,(H,29,31)/b22-21+/t16-,23-,27?/m1/s1
InChIKeyPAPNUHHUXMBSPC-MEXIOSASSA-N
MW512.56 g/mol
LogP2.11
Rot. Bonds9

About [(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

[(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 (PubChem CID 101080724) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101080724
Molecular FormulaC27H32N2O8
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Name[(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
SMILESCCOC(=O)/C(NC(=O)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)C1(C)CO1)=C1/CC[C@H](CO)N1
InChIInChI=1S/C27H32N2O8/c1-5-35-26(33)22(21-10-9-16(13-30)28-21)29-24(31)23(27(3)14-36-27)37-25(32)20-12-17(34-4)11-19-15(2)7-6-8-18(19)20/h6-8,11-12,16,23,28,30H,5,9-10,13-14H2,1-4H3,(H,29,31)/b22-21+/t16-,23-,27?/m1/s1
InChIKeyPAPNUHHUXMBSPC-MEXIOSASSA-N
XLogP2.11
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(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
[2-amino-1-[(2S)-2-methyloxiran-2-yl]-2-oxoethyl] 3-methoxy-5-methylnaphthalene-1-carboxylate
CID 89150272
[(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
[(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
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
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
3-methoxy-5-(trideuteriomethyl)naphthalene-1-carboxylic acid
CID 101364670
ethyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
CID 12557671
ethyl 5-amino-2-(3-methoxyanilino)benzoate
CID 61306565

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)/C(NC(=O)[C@@H](OC(=O)c1cc(OC)cc2c(C)cccc12)C1(C)CO1)=C1/CC[C@H](CO)N1.
What is the InChIKey of [(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?
The InChIKey is PAPNUHHUXMBSPC-MEXIOSASSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-5-35-26(33)22(21-10-9-16(13-30)28-21)29-24(31)23(27(3)14-36-27)37-25(32)20-12-17(34-4)11-19-15(2)7-6-8-18(19)20/h6-8,11-12,16,23,28,30H,5,9-10,13-14H2,1-4H3,(H,29,31)/b22-21+/t16-,23-,27?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 512.56 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101080724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).