N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide

C23H29N3O3 — CID 11749794

IUPACN-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide
SMILESCN(C(=O)CC(=O)NCc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-25(23(29)14-22(28)24-15-18-8-4-2-5-9-18)21(19-10-6-3-7-11-19)17-26-13-12-20(27)16-26/h2-11,20-21,27H,12-17H2,1H3,(H,24,28)/t20-,21+/m0/s1
InChIKeyKSAJTKITKDZSQD-LEWJYISDSA-N
MW395.50 g/mol
LogP1.96
Rot. Bonds8

About N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide

N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide (PubChem CID 11749794) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide
PubChem CID11749794
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide
SMILESCN(C(=O)CC(=O)NCc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C23H29N3O3/c1-25(23(29)14-22(28)24-15-18-8-4-2-5-9-18)21(19-10-6-3-7-11-19)17-26-13-12-20(27)16-26/h2-11,20-21,27H,12-17H2,1H3,(H,24,28)/t20-,21+/m0/s1
InChIKeyKSAJTKITKDZSQD-LEWJYISDSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide?
The IUPAC name of N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide (CID 11749794) is N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide.
What is the SMILES notation for N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide?
The canonical SMILES for N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide is CN(C(=O)CC(=O)NCc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide?
The InChIKey is KSAJTKITKDZSQD-LEWJYISDSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-25(23(29)14-22(28)24-15-18-8-4-2-5-9-18)21(19-10-6-3-7-11-19)17-26-13-12-20(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-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide?
N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide has a molecular weight of 395.50 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylpropanediamide is sourced from PubChem (CID 11749794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).