methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate

C21H28N2O3 — CID 78861224

IUPACmethyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(C)n(C(C)c2ccccc2)c1C)C(C)C
InChIInChI=1S/C21H28N2O3/c1-13(2)19(21(25)26-6)22-20(24)18-12-14(3)23(16(18)5)15(4)17-10-8-7-9-11-17/h7-13,15,19H,1-6H3,(H,22,24)
InChIKeyQXBRRQORPZOUOE-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.64
Rot. Bonds6

About methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate

methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate (PubChem CID 78861224) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
PubChem CID78861224
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namemethyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(C)n(C(C)c2ccccc2)c1C)C(C)C
InChIInChI=1S/C21H28N2O3/c1-13(2)19(21(25)26-6)22-20(24)18-12-14(3)23(16(18)5)15(4)17-10-8-7-9-11-17/h7-13,15,19H,1-6H3,(H,22,24)
InChIKeyQXBRRQORPZOUOE-UHFFFAOYSA-N
XLogP3.64
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 71855695
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid
CID 120694075
(2R)-2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119369450
ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
CID 78852531
propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
CID 78852657
N'-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carbonyl]pyridine-2-carbohydrazide
CID 31851493
methyl 2-[(2-hydroxybenzoyl)amino]-3-methylbutanoate
CID 43386280
1-(2-methoxy-2-oxo-1-phenylethyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 62109452
2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide
CID 78852684
cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674947
N-(6-methoxy-1H-benzimidazol-2-yl)-2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carboxamide
CID 167130281

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate (CID 78861224) is methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(C)n(C(C)c2ccccc2)c1C)C(C)C.
What is the InChIKey of methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate?
The InChIKey is QXBRRQORPZOUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13(2)19(21(25)26-6)22-20(24)18-12-14(3)23(16(18)5)15(4)17-10-8-7-9-11-17/h7-13,15,19H,1-6H3,(H,22,24).
What are the key properties of methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate has a molecular weight of 356.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 78861224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).