N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide

C29H33N3O7 — CID 3215450

IUPACN-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide
SMILESCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC
InChIInChI=1S/C29H33N3O7/c1-36-23-13-12-21(16-25(23)37-2)27(29(35)30-17-22-10-6-14-38-22)32(19-20-8-4-3-5-9-20)26(33)18-31-28(34)24-11-7-15-39-24/h3-5,7-9,11-13,15-16,22,27H,6,10,14,17-19H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyQXEKFOOGYJUBDJ-UHFFFAOYSA-N
MW535.60 g/mol
LogP3.09
Rot. Bonds12

About N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 3215450) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide
PubChem CID3215450
Molecular FormulaC29H33N3O7
Molecular Weight535.60 g/mol
Exact Mass535.23
IUPAC NameN-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide
SMILESCOc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC
InChIInChI=1S/C29H33N3O7/c1-36-23-13-12-21(16-25(23)37-2)27(29(35)30-17-22-10-6-14-38-22)32(19-20-8-4-3-5-9-20)26(33)18-31-28(34)24-11-7-15-39-24/h3-5,7-9,11-13,15-16,22,27H,6,10,14,17-19H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyQXEKFOOGYJUBDJ-UHFFFAOYSA-N
XLogP3.09
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-(2-phenylethyl)amino]-2-oxoethyl]furan-2-carboxamide
CID 3215441
N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]anilino)-2-oxoethyl]furan-2-carboxamide
CID 3215455
N-[2-[(4-methoxyphenyl)methyl-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 25315637
N-[2-(N-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-3,5-dimethylanilino)-2-oxoethyl]furan-2-carboxamide
CID 3215456
N-[2-(N-[(1S)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-3-fluoroanilino)-2-oxoethyl]furan-2-carboxamide
CID 98108558
ethyl 4-[[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-(furan-2-carbonylamino)acetyl]amino]benzoate
CID 93473548
N-[2-[1,3-benzodioxol-5-ylmethyl-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 25315590
N-[2-[1,3-benzodioxol-5-ylmethyl-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 25315585
N-[2-(3,5-dimethoxy-N-[(1S)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide
CID 25316108
N-[2-(3,5-dimethoxy-N-[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]anilino)-2-oxoethyl]furan-2-carboxamide
CID 25316105
2-[[2-(3,4-dimethoxyphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 133238029
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098288

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide (CID 3215450) is N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide is COc1ccc(C(C(=O)NCC2CCCO2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1OC.
What is the InChIKey of N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is QXEKFOOGYJUBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-36-23-13-12-21(16-25(23)37-2)27(29(35)30-17-22-10-6-14-38-22)32(19-20-8-4-3-5-9-20)26(33)18-31-28(34)24-11-7-15-39-24/h3-5,7-9,11-13,15-16,22,27H,6,10,14,17-19H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide?
N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 3215450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).