3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide

C31H41N3O6S — CID 66861372

IUPAC3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide
SMILESCOc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCC(=O)NS(=O)(=O)N(C)C)c2)cc(OC)c1C
InChIInChI=1S/C31H41N3O6S/c1-21-28(39-4)17-26(18-29(21)40-5)31(36)27(16-23-14-24-8-6-7-9-25(24)15-23)20-34-13-12-22(19-34)10-11-30(35)32-41(37,38)33(2)3/h6-9,12-13,17-19,23,27,31,36H,10-11,14-16,20H2,1-5H3,(H,32,35)/t27-,31+/m0/s1
InChIKeyZSYXGTWWYMPXLJ-JTSJOTPCSA-N
MW583.75 g/mol
LogP3.82
Rot. Bonds13

About 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide

3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide (PubChem CID 66861372) has the molecular formula C31H41N3O6S and a molecular weight of 583.75 g/mol. Its IUPAC name is 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide.

Molecular Properties

Compound Name3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide
PubChem CID66861372
Molecular FormulaC31H41N3O6S
Molecular Weight583.75 g/mol
Exact Mass583.27
IUPAC Name3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide
SMILESCOc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCC(=O)NS(=O)(=O)N(C)C)c2)cc(OC)c1C
InChIInChI=1S/C31H41N3O6S/c1-21-28(39-4)17-26(18-29(21)40-5)31(36)27(16-23-14-24-8-6-7-9-25(24)15-23)20-34-13-12-22(19-34)10-11-30(35)32-41(37,38)33(2)3/h6-9,12-13,17-19,23,27,31,36H,10-11,14-16,20H2,1-5H3,(H,32,35)/t27-,31+/m0/s1
InChIKeyZSYXGTWWYMPXLJ-JTSJOTPCSA-N
XLogP3.82
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.75
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide?
The IUPAC name of 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide (CID 66861372) is 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide.
What is the SMILES notation for 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide?
The canonical SMILES for 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide is COc1cc([C@@H](O)[C@@H](CC2Cc3ccccc3C2)Cn2ccc(CCC(=O)NS(=O)(=O)N(C)C)c2)cc(OC)c1C.
What is the InChIKey of 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide?
The InChIKey is ZSYXGTWWYMPXLJ-JTSJOTPCSA-N. The full InChI is InChI=1S/C31H41N3O6S/c1-21-28(39-4)17-26(18-29(21)40-5)31(36)27(16-23-14-24-8-6-7-9-25(24)15-23)20-34-13-12-22(19-34)10-11-30(35)32-41(37,38)33(2)3/h6-9,12-13,17-19,23,27,31,36H,10-11,14-16,20H2,1-5H3,(H,32,35)/t27-,31+/m0/s1.
What are the key properties of 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide?
3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide has a molecular weight of 583.75 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S,3S)-2-(2,3-dihydro-1H-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]pyrrol-3-yl]-N-(dimethylsulfamoyl)propanamide is sourced from PubChem (CID 66861372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).