4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide

C27H32N2O5 — CID 69374920

IUPAC4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide
SMILESCOc1ccc(CC(NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)N2CCC3OCC(=O)C32)cc1
InChIInChI=1S/C27H32N2O5/c1-27(2,3)19-9-7-18(8-10-19)25(31)28-21(15-17-5-11-20(33-4)12-6-17)26(32)29-14-13-23-24(29)22(30)16-34-23/h5-12,21,23-24H,13-16H2,1-4H3,(H,28,31)
InChIKeyZKERTHRARZERJD-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.90
Rot. Bonds6

About 4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide

4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide (PubChem CID 69374920) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide
PubChem CID69374920
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide
SMILESCOc1ccc(CC(NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)N2CCC3OCC(=O)C32)cc1
InChIInChI=1S/C27H32N2O5/c1-27(2,3)19-9-7-18(8-10-19)25(31)28-21(15-17-5-11-20(33-4)12-6-17)26(32)29-14-13-23-24(29)22(30)16-34-23/h5-12,21,23-24H,13-16H2,1-4H3,(H,28,31)
InChIKeyZKERTHRARZERJD-UHFFFAOYSA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-tert-butylbenzamide;methane;sulfane
CID 158790317
N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-tert-butylbenzamide
CID 69374333
4-methoxy-N-[4-methyl-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)pentan-2-yl]benzamide
CID 69373523
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide;methane;sulfane
CID 158262492
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 142154220
4-(dimethylamino)-N-[1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-3-phenylpropan-2-yl]benzamide
CID 69048928
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]thiophene-3-carboxamide;methane;sulfane
CID 161378843
N-[3-(4-hydroxyphenyl)-1-oxo-1-(3-oxo-5,6,7,7a-tetrahydro-3aH-furo[3,2-b]pyridin-4-yl)propan-2-yl]-4-phenylbenzamide
CID 72563054
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
CID 66986596
N-[3-(4-bromophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide
CID 69049366
N-[3-(4-aminophenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]-4-(thiadiazol-5-yl)benzamide
CID 69050062
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane
CID 158848205

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide (CID 69374920) is 4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide is COc1ccc(CC(NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)N2CCC3OCC(=O)C32)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide?
The InChIKey is ZKERTHRARZERJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-27(2,3)19-9-7-18(8-10-19)25(31)28-21(15-17-5-11-20(33-4)12-6-17)26(32)29-14-13-23-24(29)22(30)16-34-23/h5-12,21,23-24H,13-16H2,1-4H3,(H,28,31).
What are the key properties of 4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide?
4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide has a molecular weight of 464.56 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(4-methoxyphenyl)-1-oxo-1-(3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)propan-2-yl]benzamide is sourced from PubChem (CID 69374920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).