2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide

C27H30N4O6 — CID 91265936

IUPAC2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide
SMILESCCNC(=O)Nc1ccc2oc(C(C)(CN3Cc4ccc(OC)cc4C3=O)C(=O)NC(=O)CC)cc2c1
InChIInChI=1S/C27H30N4O6/c1-5-23(32)30-25(34)27(3,15-31-14-16-7-9-19(36-4)13-20(16)24(31)33)22-12-17-11-18(8-10-21(17)37-22)29-26(35)28-6-2/h7-13H,5-6,14-15H2,1-4H3,(H2,28,29,35)(H,30,32,34)
InChIKeyQIAHPWPMVZLWTI-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.55
Rot. Bonds8

About 2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide

2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide (PubChem CID 91265936) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide.

Molecular Properties

Compound Name2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide
PubChem CID91265936
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide
SMILESCCNC(=O)Nc1ccc2oc(C(C)(CN3Cc4ccc(OC)cc4C3=O)C(=O)NC(=O)CC)cc2c1
InChIInChI=1S/C27H30N4O6/c1-5-23(32)30-25(34)27(3,15-31-14-16-7-9-19(36-4)13-20(16)24(31)33)22-12-17-11-18(8-10-21(17)37-22)29-26(35)28-6-2/h7-13H,5-6,14-15H2,1-4H3,(H2,28,29,35)(H,30,32,34)
InChIKeyQIAHPWPMVZLWTI-UHFFFAOYSA-N
XLogP3.55
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(2R)-1-acetamido-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-1-oxopropan-2-yl]furo[3,2-b]pyridine-5-carboxylate
CID 70235092
(2S)-2-furo[3,2-c]pyridin-2-yl-2-hydroxy-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 58523286
1-ethyl-3-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]urea
CID 58053106
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
1-[2-(2,5-dioxoimidazolidin-4-yl)furo[3,2-b]pyridin-5-yl]-3-ethylurea;6-methoxy-2-methyl-3H-isoindol-1-one
CID 143989988
N-[[1-[5-[(cyclohexylamino)methyl]-1-benzofuran-2-yl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)ethyl]carbamoyl]formamide
CID 91201219
2-(iodomethyl)-6-methoxy-3H-isoindol-1-one
CID 70233754
ethyl N-[[2-[(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]-1-benzofuran-5-yl]methyl]carbamate
CID 58053457
methyl (2S)-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(2H-triazol-4-yl)propanoate
CID 70792503
3-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-5-yl]-N-propylpentanamide
CID 91056778
N-carbamoyl-2-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)but-3-ynamide
CID 91415954
N-formyl-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-(methylamino)-2-(4-methylsulfinylphenyl)propanamide
CID 143512862

Frequently Asked Questions

What is the IUPAC name of 2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide?
The IUPAC name of 2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide (CID 91265936) is 2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide.
What is the SMILES notation for 2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide?
The canonical SMILES for 2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide is CCNC(=O)Nc1ccc2oc(C(C)(CN3Cc4ccc(OC)cc4C3=O)C(=O)NC(=O)CC)cc2c1.
What is the InChIKey of 2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide?
The InChIKey is QIAHPWPMVZLWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-5-23(32)30-25(34)27(3,15-31-14-16-7-9-19(36-4)13-20(16)24(31)33)22-12-17-11-18(8-10-21(17)37-22)29-26(35)28-6-2/h7-13H,5-6,14-15H2,1-4H3,(H2,28,29,35)(H,30,32,34).
What are the key properties of 2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide?
2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide has a molecular weight of 506.56 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(ethylcarbamoylamino)-1-benzofuran-2-yl]-3-(5-methoxy-3-oxo-1H-isoindol-2-yl)-2-methyl-N-propanoylpropanamide is sourced from PubChem (CID 91265936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).