(2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide

C27H24N4O6 — CID 6999320

IUPAC(2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)N(C)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H24N4O6/c1-16-7-6-8-17(2)23(16)28-25(33)24(18-11-13-19(14-12-18)31(36)37)29(3)22(32)15-30-26(34)20-9-4-5-10-21(20)27(30)35/h4-14,24H,15H2,1-3H3,(H,28,33)/t24-/m0/s1
InChIKeyBLYRNNUJDLQDFP-DEOSSOPVSA-N
MW500.51 g/mol
LogP3.65
Rot. Bonds7

About (2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide

(2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide (PubChem CID 6999320) has the molecular formula C27H24N4O6 and a molecular weight of 500.51 g/mol. Its IUPAC name is (2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name(2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide
PubChem CID6999320
Molecular FormulaC27H24N4O6
Molecular Weight500.51 g/mol
Exact Mass500.17
IUPAC Name(2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)N(C)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H24N4O6/c1-16-7-6-8-17(2)23(16)28-25(33)24(18-11-13-19(14-12-18)31(36)37)29(3)22(32)15-30-26(34)20-9-4-5-10-21(20)27(30)35/h4-14,24H,15H2,1-3H3,(H,28,33)/t24-/m0/s1
InChIKeyBLYRNNUJDLQDFP-DEOSSOPVSA-N
XLogP3.65
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 710877
N-[(1S)-2-(2,6-dimethylanilino)-1-(3-nitrophenyl)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 1104140
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056
N-benzhydryl-2-(1,3-dioxoisoindol-2-yl)-N-methylacetamide
CID 8918958
N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetamide
CID 7535563
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
N-(2,6-dimethylphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)acetamide
CID 3581479
2-[(2S,3S,4S)-2,3,4-trifluoro-4-(4-nitrophenyl)butyl]isoindole-1,3-dione
CID 139041379
N-(2,6-dimethylphenyl)-2-[[2-(2-fluorophenyl)-2-oxoethyl]amino]-2-(4-nitrophenyl)acetamide
CID 57348887
N-[(4-methylphenyl)-thiophen-2-ylmethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 46824366
2-[(2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutyl]isoindole-1,3-dione
CID 50994550
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2939389

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide?
The IUPAC name of (2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide (CID 6999320) is (2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for (2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for (2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide is Cc1cccc(C)c1NC(=O)[C@H](c1ccc([N+](=O)[O-])cc1)N(C)C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide?
The InChIKey is BLYRNNUJDLQDFP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24N4O6/c1-16-7-6-8-17(2)23(16)28-25(33)24(18-11-13-19(14-12-18)31(36)37)29(3)22(32)15-30-26(34)20-9-4-5-10-21(20)27(30)35/h4-14,24H,15H2,1-3H3,(H,28,33)/t24-/m0/s1.
What are the key properties of (2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide?
(2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide has a molecular weight of 500.51 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-methylamino]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 6999320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).