(3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene

C28H39N3O6 — CID 144719106

IUPAC(3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene
SMILESCOc1ccc(C)cc1.C[C@]1(C(=O)CNC(=O)CNC(=O)C2NCC[C@]2(C)O)CO1.Cc1ccccc1
InChIInChI=1S/C13H21N3O5.C8H10O.C7H8/c1-12(20)3-4-14-10(12)11(19)16-6-9(18)15-5-8(17)13(2)7-21-13;1-7-3-5-8(9-2)6-4-7;1-7-5-3-2-4-6-7/h10,14,20H,3-7H2,1-2H3,(H,15,18)(H,16,19);3-6H,1-2H3;2-6H,1H3/t10?,12-,13+;;/m0../s1
InChIKeyFIZCMRLUXNJTKA-LVHGGVHPSA-N
MW513.64 g/mol
LogP1.69
Rot. Bonds7

About (3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene

(3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene (PubChem CID 144719106) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene
PubChem CID144719106
Molecular FormulaC28H39N3O6
Molecular Weight513.64 g/mol
Exact Mass513.28
IUPAC Name(3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene
SMILESCOc1ccc(C)cc1.C[C@]1(C(=O)CNC(=O)CNC(=O)C2NCC[C@]2(C)O)CO1.Cc1ccccc1
InChIInChI=1S/C13H21N3O5.C8H10O.C7H8/c1-12(20)3-4-14-10(12)11(19)16-6-9(18)15-5-8(17)13(2)7-21-13;1-7-3-5-8(9-2)6-4-7;1-7-5-3-2-4-6-7/h10,14,20H,3-7H2,1-2H3,(H,15,18)(H,16,19);3-6H,1-2H3;2-6H,1H3/t10?,12-,13+;;/m0../s1
InChIKeyFIZCMRLUXNJTKA-LVHGGVHPSA-N
XLogP1.69
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide
CID 144719180
N-[2-[[2-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1H-benzimidazole-2-carboxamide;1-methoxy-4-methylbenzene;molecular hydrogen
CID 144719176
1-methoxy-4-methylbenzene;2-methyloxirane;6-oxo-N-[2-oxo-2-(2-oxoethylamino)ethyl]piperidine-2-carboxamide;toluene
CID 144719278
(2R,3S)-3-hydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpyrrolidine-2-carboxamide;(2R,3R)-3-hydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpyrrolidine-2-carboxamide;(2S,3S)-3-hydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpyrrolidine-2-carboxamide;(2S,3R)-3-hydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-[[(2S)-1-(1-methylcyclopropyl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 160659343
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 27548820
trans-(1R,2R)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824020
trans-(1S,2S)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824019
N-[2-[[2-[[(E)-1-(cyclopenten-1-yl)-3-(oxiran-2-yl)-3-oxoprop-1-en-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide;1-methoxy-4-methylbenzene
CID 144719475
N-[(4-methoxyphenyl)methyl]-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 48501757
2-(methoxycarbonylamino)acetic acid;1-methoxy-4-methylbenzene
CID 142371209
N-[2-[[2-[[3-cyclopentyl-1-(oxiran-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]cyclopentanecarboxamide;1-methoxy-4-methylbenzene
CID 144719350
(2E)-3-(4-methoxyphenyl)imino-2-[(4-methylphenyl)hydrazinylidene]-1-phenylbutan-1-one
CID 11315148

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene?
The IUPAC name of (3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene (CID 144719106) is (3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene.
What is the SMILES notation for (3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene?
The canonical SMILES for (3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene is COc1ccc(C)cc1.C[C@]1(C(=O)CNC(=O)CNC(=O)C2NCC[C@]2(C)O)CO1.Cc1ccccc1.
What is the InChIKey of (3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene?
The InChIKey is FIZCMRLUXNJTKA-LVHGGVHPSA-N. The full InChI is InChI=1S/C13H21N3O5.C8H10O.C7H8/c1-12(20)3-4-14-10(12)11(19)16-6-9(18)15-5-8(17)13(2)7-21-13;1-7-3-5-8(9-2)6-4-7;1-7-5-3-2-4-6-7/h10,14,20H,3-7H2,1-2H3,(H,15,18)(H,16,19);3-6H,1-2H3;2-6H,1H3/t10?,12-,13+;;/m0../s1.
What are the key properties of (3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene?
(3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene has a molecular weight of 513.64 g/mol, XLogP of 1.69, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-methyl-N-[2-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide;1-methoxy-4-methylbenzene;toluene is sourced from PubChem (CID 144719106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).