(2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide

C31H38N2O2 — CID 155538710

IUPAC(2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCCC(CC)CN1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-3-24(4-2)21-33-22-28(35-23-25-14-8-5-9-15-25)20-29(33)31(34)32-30(26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,28-30H,3-4,20-23H2,1-2H3,(H,32,34)/t28-,29+/m1/s1
InChIKeyWVHLYRKELKMBQD-WDYNHAJCSA-N
MW470.66 g/mol
LogP5.99
Rot. Bonds11

About (2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide

(2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 155538710) has the molecular formula C31H38N2O2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide
PubChem CID155538710
Molecular FormulaC31H38N2O2
Molecular Weight470.66 g/mol
Exact Mass470.29
IUPAC Name(2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide
SMILESCCC(CC)CN1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38N2O2/c1-3-24(4-2)21-33-22-28(35-23-25-14-8-5-9-15-25)20-29(33)31(34)32-30(26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,28-30H,3-4,20-23H2,1-2H3,(H,32,34)/t28-,29+/m1/s1
InChIKeyWVHLYRKELKMBQD-WDYNHAJCSA-N
XLogP5.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide (CID 155538710) is (2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide is CCC(CC)CN1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide?
The InChIKey is WVHLYRKELKMBQD-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H38N2O2/c1-3-24(4-2)21-33-22-28(35-23-25-14-8-5-9-15-25)20-29(33)31(34)32-30(26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,28-30H,3-4,20-23H2,1-2H3,(H,32,34)/t28-,29+/m1/s1.
What are the key properties of (2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide?
(2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 470.66 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-benzhydryl-1-(2-ethylbutyl)-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 155538710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).