[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C21H26N2O7 — CID 11915582

IUPAC[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C21H26N2O7/c1-13-8-19(25)16(17(13)11-23(28)29)10-21(27)30-12-20(26)22-18(14(2)24)9-15-6-4-3-5-7-15/h3-7,13,16-18H,8-12H2,1-2H3,(H,22,26)/t13-,16-,17-,18+/m1/s1
InChIKeyXIIPJPRBQUZUCZ-PILAGYSTSA-N
MW418.45 g/mol
LogP1.35
Rot. Bonds10

About [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11915582) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11915582
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C21H26N2O7/c1-13-8-19(25)16(17(13)11-23(28)29)10-21(27)30-12-20(26)22-18(14(2)24)9-15-6-4-3-5-7-15/h3-7,13,16-18H,8-12H2,1-2H3,(H,22,26)/t13-,16-,17-,18+/m1/s1
InChIKeyXIIPJPRBQUZUCZ-PILAGYSTSA-N
XLogP1.35
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate with MolForge

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Related Compounds

[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11923774
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915470
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11909273
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915229
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11925717
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-nitrofuran-2-carboxylate
CID 9454982
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 40966943
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11935181
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923894
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2-fluorophenoxy)acetate
CID 9140307
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550220
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804609

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11915582) is [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is XIIPJPRBQUZUCZ-PILAGYSTSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-13-8-19(25)16(17(13)11-23(28)29)10-21(27)30-12-20(26)22-18(14(2)24)9-15-6-4-3-5-7-15/h3-7,13,16-18H,8-12H2,1-2H3,(H,22,26)/t13-,16-,17-,18+/m1/s1.
What are the key properties of [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 418.45 g/mol, XLogP of 1.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11915582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).