[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate

C34H36N2O5 — CID 98568729

IUPAC[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C34H36N2O5/c1-21-9-12-28(29(13-21)36(39)40)35-31(37)30(26-7-5-4-6-8-26)41-32(38)34-18-24-15-25(19-34)17-33(16-24,20-34)27-11-10-22(2)23(3)14-27/h4-14,24-25,30H,15-20H2,1-3H3,(H,35,37)/t24-,25+,30-,33?,34?/m1/s1
InChIKeyLJZDPRZUOQPXDA-GPWFNSNZSA-N
MW552.67 g/mol
LogP7.28
Rot. Bonds7

About [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate (PubChem CID 98568729) has the molecular formula C34H36N2O5 and a molecular weight of 552.67 g/mol. Its IUPAC name is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
PubChem CID98568729
Molecular FormulaC34H36N2O5
Molecular Weight552.67 g/mol
Exact Mass552.26
IUPAC Name[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C34H36N2O5/c1-21-9-12-28(29(13-21)36(39)40)35-31(37)30(26-7-5-4-6-8-26)41-32(38)34-18-24-15-25(19-34)17-33(16-24,20-34)27-11-10-22(2)23(3)14-27/h4-14,24-25,30H,15-20H2,1-3H3,(H,35,37)/t24-,25+,30-,33?,34?/m1/s1
InChIKeyLJZDPRZUOQPXDA-GPWFNSNZSA-N
XLogP7.28
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate
CID 42928905
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328166
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2,3-dimethoxybenzoate
CID 42963206
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 7716921
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448009
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 42963715

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The IUPAC name of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate (CID 98568729) is [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate.
What is the SMILES notation for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The canonical SMILES for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate is Cc1ccc(NC(=O)[C@H](OC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)c(C)c2)(C4)C3)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
The InChIKey is LJZDPRZUOQPXDA-GPWFNSNZSA-N. The full InChI is InChI=1S/C34H36N2O5/c1-21-9-12-28(29(13-21)36(39)40)35-31(37)30(26-7-5-4-6-8-26)41-32(38)34-18-24-15-25(19-34)17-33(16-24,20-34)27-11-10-22(2)23(3)14-27/h4-14,24-25,30H,15-20H2,1-3H3,(H,35,37)/t24-,25+,30-,33?,34?/m1/s1.
What are the key properties of [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate?
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate has a molecular weight of 552.67 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 98568729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).