methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate

C20H28N2O4 — CID 17429779

IUPACmethyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2(CC(=O)NC(C)C)CCCC2)c1
InChIInChI=1S/C20H28N2O4/c1-13(2)21-17(23)12-20(9-5-6-10-20)19(25)22-16-11-15(18(24)26-4)8-7-14(16)3/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,21,23)(H,22,25)
InChIKeyMLRYTQAHSLXJRU-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.20
Rot. Bonds6

About methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate

methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate (PubChem CID 17429779) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate
PubChem CID17429779
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namemethyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)C2(CC(=O)NC(C)C)CCCC2)c1
InChIInChI=1S/C20H28N2O4/c1-13(2)21-17(23)12-20(9-5-6-10-20)19(25)22-16-11-15(18(24)26-4)8-7-14(16)3/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,21,23)(H,22,25)
InChIKeyMLRYTQAHSLXJRU-UHFFFAOYSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-methylbenzoate;hydrochloride
CID 119678118
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546
N-(5-tert-butyl-2-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentane-1-carboxamide
CID 17466572
methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100768397
3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-4-methylbenzoic acid
CID 115447773
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-[[(2S)-2-chloropropanoyl]amino]-4-methylbenzoate
CID 93262404
4-methyl-3-(propanoylamino)-N-propan-2-ylbenzamide
CID 131895786
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
methyl 4-methyl-3-[[2-(3-methylazetidin-3-yl)oxyacetyl]amino]benzoate
CID 102610803
methyl 3-[[2-[2-(2,2-dimethylpropanoylamino)propanoyloxy]acetyl]amino]-4-methylbenzoate
CID 42939175
methyl 3-[[2-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]oxyacetyl]amino]-4-methylbenzoate
CID 33240444

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate (CID 17429779) is methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)C2(CC(=O)NC(C)C)CCCC2)c1.
What is the InChIKey of methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate?
The InChIKey is MLRYTQAHSLXJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(2)21-17(23)12-20(9-5-6-10-20)19(25)22-16-11-15(18(24)26-4)8-7-14(16)3/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H,21,23)(H,22,25).
What are the key properties of methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate?
methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate has a molecular weight of 360.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentanecarbonyl]amino]benzoate is sourced from PubChem (CID 17429779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).