ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate

C31H44N4O5 — CID 69144578

IUPACethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CC1(CCN2CCC(NC(=O)c3occc3-c3ccc(C)cn3)CC2)CCCCC1
InChIInChI=1S/C31H44N4O5/c1-3-39-28(37)9-16-32-27(36)21-31(13-5-4-6-14-31)15-19-35-17-10-24(11-18-35)34-30(38)29-25(12-20-40-29)26-8-7-23(2)22-33-26/h7-8,12,20,22,24H,3-6,9-11,13-19,21H2,1-2H3,(H,32,36)(H,34,38)
InChIKeyGLSZVVBOXTXYHR-UHFFFAOYSA-N
MW552.72 g/mol
LogP4.64
Rot. Bonds12

About ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate

ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate (PubChem CID 69144578) has the molecular formula C31H44N4O5 and a molecular weight of 552.72 g/mol. Its IUPAC name is ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate
PubChem CID69144578
Molecular FormulaC31H44N4O5
Molecular Weight552.72 g/mol
Exact Mass552.33
IUPAC Nameethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CC1(CCN2CCC(NC(=O)c3occc3-c3ccc(C)cn3)CC2)CCCCC1
InChIInChI=1S/C31H44N4O5/c1-3-39-28(37)9-16-32-27(36)21-31(13-5-4-6-14-31)15-19-35-17-10-24(11-18-35)34-30(38)29-25(12-20-40-29)26-8-7-23(2)22-33-26/h7-8,12,20,22,24H,3-6,9-11,13-19,21H2,1-2H3,(H,32,36)(H,34,38)
InChIKeyGLSZVVBOXTXYHR-UHFFFAOYSA-N
XLogP4.64
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.72
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate with MolForge

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Related Compounds

(R)-N-(4-(tert-Butyl)phenyl)-N-(2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl)furan-2-carboxamide
CID 46897844
Furan-2-carboxamide deriv., 25
CID 44236908
N-[2-(tert-butylamino)-2-oxo-1-(3-pyridyl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
CID 44634772
N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide
CID 155289416
N-(4-butan-2-ylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]furan-2-carboxamide
CID 3196508
MAT-POS-f2460aef-1
CID 154878526
ALP-POS-02c6a514-44
CID 156906921
LON-WEI-2e27a2e5-1
CID 156907122
N-[2-(tert-butylamino)-2-oxo-1-pyrazin-2-ylethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
CID 51003636
ALP-POS-02c6a514-57
CID 156906932
3-(2-{[5-(3-Benzyl-ureido)-furan-2-carbonyl]-amino}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 44278397
N1-(2-(furan-2-yl)-2-morpholinoethyl)-N2-(pyridin-2-ylmethyl)oxalamide
CID 16194916

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate (CID 69144578) is ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)CC1(CCN2CCC(NC(=O)c3occc3-c3ccc(C)cn3)CC2)CCCCC1.
What is the InChIKey of ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate?
The InChIKey is GLSZVVBOXTXYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5/c1-3-39-28(37)9-16-32-27(36)21-31(13-5-4-6-14-31)15-19-35-17-10-24(11-18-35)34-30(38)29-25(12-20-40-29)26-8-7-23(2)22-33-26/h7-8,12,20,22,24H,3-6,9-11,13-19,21H2,1-2H3,(H,32,36)(H,34,38).
What are the key properties of ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate?
ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate has a molecular weight of 552.72 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[1-[2-[4-[[3-(5-methyl-2-pyridinyl)furan-2-carbonyl]amino]piperidin-1-yl]ethyl]cyclohexyl]acetyl]amino]propanoate is sourced from PubChem (CID 69144578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).