1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea

C35H38N4O — CID 102127410

IUPAC1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
SMILESO=C(N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C35H38N4O/c40-35(36-33-25-38(21-27-13-5-1-6-14-27)23-31(33)29-17-9-3-10-18-29)37-34-26-39(22-28-15-7-2-8-16-28)24-32(34)30-19-11-4-12-20-30/h1-20,31-34H,21-26H2,(H2,36,37,40)/t31-,32-,33+,34+/m1/s1
InChIKeyJEHIMIMPLFNJHG-WZJLIZBTSA-N
MW530.72 g/mol
LogP5.62
Rot. Bonds8

About 1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea

1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea (PubChem CID 102127410) has the molecular formula C35H38N4O and a molecular weight of 530.72 g/mol. Its IUPAC name is 1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
PubChem CID102127410
Molecular FormulaC35H38N4O
Molecular Weight530.72 g/mol
Exact Mass530.30
IUPAC Name1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea
SMILESO=C(N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C35H38N4O/c40-35(36-33-25-38(21-27-13-5-1-6-14-27)23-31(33)29-17-9-3-10-18-29)37-34-26-39(22-28-15-7-2-8-16-28)24-32(34)30-19-11-4-12-20-30/h1-20,31-34H,21-26H2,(H2,36,37,40)/t31-,32-,33+,34+/m1/s1
InChIKeyJEHIMIMPLFNJHG-WZJLIZBTSA-N
XLogP5.62
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-2-chloropropanamide
CID 146098682
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
(3S,4R)-1-benzyl-N-methyl-4-phenylpyrrolidin-3-amine
CID 59840122
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]pyridine-3-carboxamide
CID 100745479
(3S,4R)-N,1-dibenzyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 73350587
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
N-[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-1,4-dioxane-2-carboxamide
CID 119038044
4-[[(3S,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]amino]cyclohexane-1-carboxylic acid
CID 122033996
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea?
The IUPAC name of 1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea (CID 102127410) is 1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea?
The canonical SMILES for 1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea is O=C(N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccccc1.
What is the InChIKey of 1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea?
The InChIKey is JEHIMIMPLFNJHG-WZJLIZBTSA-N. The full InChI is InChI=1S/C35H38N4O/c40-35(36-33-25-38(21-27-13-5-1-6-14-27)23-31(33)29-17-9-3-10-18-29)37-34-26-39(22-28-15-7-2-8-16-28)24-32(34)30-19-11-4-12-20-30/h1-20,31-34H,21-26H2,(H2,36,37,40)/t31-,32-,33+,34+/m1/s1.
What are the key properties of 1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea?
1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea has a molecular weight of 530.72 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3R,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]urea is sourced from PubChem (CID 102127410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).