2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide

C31H41N3O6S — CID 59817913

IUPAC2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C)CCOC
InChIInChI=1S/C31H41N3O6S/c1-6-20(7-2)28-29(35)32-27(24-16-21-10-8-9-11-22(21)17-24)31(37)34(28)19-23-12-13-25(41(5,38)39)18-26(23)30(36)33(3)14-15-40-4/h8-13,18,20,24,27-28H,6-7,14-17,19H2,1-5H3,(H,32,35)/t27-,28-/m1/s1
InChIKeyMRFHMGIWCXMWQQ-VSGBNLITSA-N
MW583.75 g/mol
LogP2.86
Rot. Bonds11

About 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide

2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide (PubChem CID 59817913) has the molecular formula C31H41N3O6S and a molecular weight of 583.75 g/mol. Its IUPAC name is 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide
PubChem CID59817913
Molecular FormulaC31H41N3O6S
Molecular Weight583.75 g/mol
Exact Mass583.27
IUPAC Name2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide
SMILESCCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C)CCOC
InChIInChI=1S/C31H41N3O6S/c1-6-20(7-2)28-29(35)32-27(24-16-21-10-8-9-11-22(21)17-24)31(37)34(28)19-23-12-13-25(41(5,38)39)18-26(23)30(36)33(3)14-15-40-4/h8-13,18,20,24,27-28H,6-7,14-17,19H2,1-5H3,(H,32,35)/t27-,28-/m1/s1
InChIKeyMRFHMGIWCXMWQQ-VSGBNLITSA-N
XLogP2.86
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide with MolForge

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Related Compounds

(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylacetamide
CID 44404012
(2S)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(4-methylsulfonylphenyl)-N-propan-2-ylacetamide
CID 44404027
2-methyl-5-morpholin-4-ylsulfonyl-N-(4-phenylbutan-2-yl)benzamide
CID 3647606
4-methylsulfonyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 4781235
5-(benzylsulfamoyl)-2-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)benzamide
CID 24981571
2-(2,6-Dioxopiperidin-3-yl)-4-(4-propan-2-ylphenyl)sulfonylisoindole-1,3-dione
CID 164614668
N-[[(2S)-1-[(3S)-3-amino-3-[(1S)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
CID 171347617
N-[(2R)-1-[4-(4-fluorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylsulfonylbenzamide
CID 57889270
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-pentan-3-yl-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione
CID 59818032
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)-1-[[4-(trifluoromethylsulfonyl)phenyl]methyl]piperazine-2,5-dione
CID 69242897
N-[[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-2-yl]methyl]-3-methylsulfonylbenzamide
CID 123492783
N-[1-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]pyrrolidin-3-yl]-3-methylsulfonylbenzamide
CID 123917484

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide (CID 59817913) is 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide is CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C)CCOC.
What is the InChIKey of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide?
The InChIKey is MRFHMGIWCXMWQQ-VSGBNLITSA-N. The full InChI is InChI=1S/C31H41N3O6S/c1-6-20(7-2)28-29(35)32-27(24-16-21-10-8-9-11-22(21)17-24)31(37)34(28)19-23-12-13-25(41(5,38)39)18-26(23)30(36)33(3)14-15-40-4/h8-13,18,20,24,27-28H,6-7,14-17,19H2,1-5H3,(H,32,35)/t27-,28-/m1/s1.
What are the key properties of 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide?
2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide has a molecular weight of 583.75 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]methyl]-N-(2-methoxyethyl)-N-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 59817913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).