propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate

C21H28N2O3 — CID 78852657

IUPACpropan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
SMILESCc1cc(C(=O)NCCC(=O)OC(C)C)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-14(2)26-20(24)11-12-22-21(25)19-13-15(3)23(17(19)5)16(4)18-9-7-6-8-10-18/h6-10,13-14,16H,11-12H2,1-5H3,(H,22,25)
InChIKeyXJTBXLXAYFSMGW-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.79
Rot. Bonds7

About propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate

propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate (PubChem CID 78852657) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
PubChem CID78852657
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namepropan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate
SMILESCc1cc(C(=O)NCCC(=O)OC(C)C)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C21H28N2O3/c1-14(2)26-20(24)11-12-22-21(25)19-13-15(3)23(17(19)5)16(4)18-9-7-6-8-10-18/h6-10,13-14,16H,11-12H2,1-5H3,(H,22,25)
InChIKeyXJTBXLXAYFSMGW-UHFFFAOYSA-N
XLogP3.79
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]butanoate
CID 78852531
2,5-dimethyl-1-(1-phenylethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-3-carboxamide
CID 78852684
N-(2-amino-2-phenylethyl)-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 119528404
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78876208
N-[3-(4-ethylpiperazin-1-yl)propyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78873990
N-[4-(4-ethylpiperazin-1-yl)butyl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 78871210
2,5-dimethyl-1-(1-phenylethyl)-N-(3-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 119392391
methyl 2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]-3-methylbutanoate
CID 78861224
(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid
CID 120694075
cis-(1S,3R)-3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674947
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
CID 71855695
N'-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrole-3-carbonyl]pyridine-2-carbohydrazide
CID 31851493

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate (CID 78852657) is propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate is Cc1cc(C(=O)NCCC(=O)OC(C)C)c(C)n1C(C)c1ccccc1.
What is the InChIKey of propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate?
The InChIKey is XJTBXLXAYFSMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14(2)26-20(24)11-12-22-21(25)19-13-15(3)23(17(19)5)16(4)18-9-7-6-8-10-18/h6-10,13-14,16H,11-12H2,1-5H3,(H,22,25).
What are the key properties of propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate?
propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate has a molecular weight of 356.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]propanoate is sourced from PubChem (CID 78852657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).