N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide

C23H29N3O3 — CID 11463580

IUPACN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide
SMILESCN(C(=O)CCC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-25(23(29)13-12-22(28)24-19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)17-26-15-14-20(27)16-26/h2-11,20-21,27H,12-17H2,1H3,(H,24,28)/t20-,21+/m0/s1
InChIKeyZSGJCOIDJPQFND-LEWJYISDSA-N
MW395.50 g/mol
LogP2.67
Rot. Bonds8

About N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide

N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide (PubChem CID 11463580) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide
PubChem CID11463580
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide
SMILESCN(C(=O)CCC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-25(23(29)13-12-22(28)24-19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)17-26-15-14-20(27)16-26/h2-11,20-21,27H,12-17H2,1H3,(H,24,28)/t20-,21+/m0/s1
InChIKeyZSGJCOIDJPQFND-LEWJYISDSA-N
XLogP2.67
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)phenyl]-N-methylacetamide
CID 10342726
N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(2-(methylsulfonamidomethyl)phenylamino)acetamide
CID 11248182
N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(phenylamino)acetamide
CID 11256722
N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(4-(trifluoromethyl)phenylamino)acetamide
CID 11258701
N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(methyl(phenyl)amino)acetamide
CID 11280087
2-((4-cyanophenyl)(methyl)amino)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylacetamide
CID 11280808
N1-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N1-methyl-N3-phenylmalonamide
CID 11372452
2-(3-cyanophenylamino)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylacetamide
CID 11428892
N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(4-nitrophenylamino)acetamide
CID 11429436
2-(4-cyanophenylamino)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylacetamide
CID 11463076
2-(2-cyanophenylamino)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylacetamide
CID 11485758
N-(4-fluorophenyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 16312902

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide?
The IUPAC name of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide (CID 11463580) is N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide.
What is the SMILES notation for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide?
The canonical SMILES for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide is CN(C(=O)CCC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide?
The InChIKey is ZSGJCOIDJPQFND-LEWJYISDSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-25(23(29)13-12-22(28)24-19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)17-26-15-14-20(27)16-26/h2-11,20-21,27H,12-17H2,1H3,(H,24,28)/t20-,21+/m0/s1.
What are the key properties of N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide?
N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide has a molecular weight of 395.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methyl-N-phenylbutanediamide is sourced from PubChem (CID 11463580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).