N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

C23H28N2O6 — CID 44538205

IUPACN-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc3c(c2)OCO3)C2(C)CCCC2)[C@@H]2C(=O)CO[C@@H]21
InChIInChI=1S/C23H28N2O6/c1-13-10-25(18-15(26)11-29-19(13)18)22(28)20(23(2)7-3-4-8-23)24-21(27)14-5-6-16-17(9-14)31-12-30-16/h5-6,9,13,18-20H,3-4,7-8,10-12H2,1-2H3,(H,24,27)/t13-,18+,19+,20+/m0/s1
InChIKeyLVWJWDRAYHHTHT-BBLUDWJGSA-N
MW428.49 g/mol
LogP1.91
Rot. Bonds4

About N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 44538205) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID44538205
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC NameN-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc3c(c2)OCO3)C2(C)CCCC2)[C@@H]2C(=O)CO[C@@H]21
InChIInChI=1S/C23H28N2O6/c1-13-10-25(18-15(26)11-29-19(13)18)22(28)20(23(2)7-3-4-8-23)24-21(27)14-5-6-16-17(9-14)31-12-30-16/h5-6,9,13,18-20H,3-4,7-8,10-12H2,1-2H3,(H,24,27)/t13-,18+,19+,20+/m0/s1
InChIKeyLVWJWDRAYHHTHT-BBLUDWJGSA-N
XLogP1.91
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-acetamidobenzamide
CID 69007030
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-oxo-3H-1,3-benzothiazole-6-carboxamide
CID 44538311
N-[(1S)-2-[(3aS,6R,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-2-amino-1,3-benzothiazole-6-carboxamide
CID 44539419
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 44538613
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-2-oxo-1,3-dihydroindole-6-carboxamide
CID 44539600
N-[(1S)-2-[(3aS,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]-1H-indole-6-carboxamide
CID 143900816
N-[(2S)-1-[(3aS)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide;ethene
CID 143391145
N-[1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-acetamidobenzamide
CID 69005866
N-[(2S)-1-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-sulfamoylbenzamide
CID 44538820
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 51097695
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 45147221

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide (CID 44538205) is N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is C[C@H]1CN(C(=O)[C@@H](NC(=O)c2ccc3c(c2)OCO3)C2(C)CCCC2)[C@@H]2C(=O)CO[C@@H]21.
What is the InChIKey of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LVWJWDRAYHHTHT-BBLUDWJGSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-13-10-25(18-15(26)11-29-19(13)18)22(28)20(23(2)7-3-4-8-23)24-21(27)14-5-6-16-17(9-14)31-12-30-16/h5-6,9,13,18-20H,3-4,7-8,10-12H2,1-2H3,(H,24,27)/t13-,18+,19+,20+/m0/s1.
What are the key properties of N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3aS,6S,6aR)-6-methyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-(1-methylcyclopentyl)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 44538205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).