methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate

C28H32N2O3 — CID 68779930

IUPACmethyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C2CCC(NC(C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C28H32N2O3/c1-19(25-9-5-7-21-6-3-4-8-26(21)25)30-24-15-14-23(18-24)20-10-12-22(13-11-20)28(32)29-17-16-27(31)33-2/h3-13,19,23-24,30H,14-18H2,1-2H3,(H,29,32)
InChIKeyXSWPUJRPRRWIKW-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.12
Rot. Bonds8

About methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate

methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate (PubChem CID 68779930) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate
PubChem CID68779930
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Namemethyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C2CCC(NC(C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C28H32N2O3/c1-19(25-9-5-7-21-6-3-4-8-26(21)25)30-24-15-14-23(18-24)20-10-12-22(13-11-20)28(32)29-17-16-27(31)33-2/h3-13,19,23-24,30H,14-18H2,1-2H3,(H,29,32)
InChIKeyXSWPUJRPRRWIKW-UHFFFAOYSA-N
XLogP5.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide
CID 42623590
4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]benzoic acid
CID 59617339
4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoic acid
CID 68781148
N-methyl-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 141396256
N-hydroxy-4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 42624000
3-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenyl]propanoic acid
CID 68783057
ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate
CID 77261600
2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoyl chloride
CID 142764374
N-(2-morpholin-4-ylethyl)-4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzamide
CID 68796617
N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 59617218
2-hydroxy-3-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]propanoic acid
CID 141396243
ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate
CID 67296479

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate (CID 68779930) is methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C2CCC(NC(C)c3cccc4ccccc34)C2)cc1.
What is the InChIKey of methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate?
The InChIKey is XSWPUJRPRRWIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-19(25-9-5-7-21-6-3-4-8-26(21)25)30-24-15-14-23(18-24)20-10-12-22(13-11-20)28(32)29-17-16-27(31)33-2/h3-13,19,23-24,30H,14-18H2,1-2H3,(H,29,32).
What are the key properties of methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate?
methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate has a molecular weight of 444.58 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate is sourced from PubChem (CID 68779930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).