3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid

C35H35N3O4 — CID 154961336

IUPAC3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCCc1ccc(-c2ccccc2)cc1)C1CN(C(=O)O)CC1C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H35N3O4/c39-33(36-21-19-25-11-15-29(16-12-25)27-7-3-1-4-8-27)31-23-38(35(41)42)24-32(31)34(40)37-22-20-26-13-17-30(18-14-26)28-9-5-2-6-10-28/h1-18,31-32H,19-24H2,(H,36,39)(H,37,40)(H,41,42)
InChIKeyJBQAFXHFXWNTQN-UHFFFAOYSA-N
MW561.68 g/mol
LogP5.26
Rot. Bonds10

About 3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid

3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 154961336) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is 3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID154961336
Molecular FormulaC35H35N3O4
Molecular Weight561.68 g/mol
Exact Mass561.26
IUPAC Name3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(NCCc1ccc(-c2ccccc2)cc1)C1CN(C(=O)O)CC1C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C35H35N3O4/c39-33(36-21-19-25-11-15-29(16-12-25)27-7-3-1-4-8-27)31-23-38(35(41)42)24-32(31)34(40)37-22-20-26-13-17-30(18-14-26)28-9-5-2-6-10-28/h1-18,31-32H,19-24H2,(H,36,39)(H,37,40)(H,41,42)
InChIKeyJBQAFXHFXWNTQN-UHFFFAOYSA-N
XLogP5.26
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961386
3,4-bis[2-(3-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961367
3,4-bis[2-(2-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961274
(3R,4R)-1-[4-[(3R,4R)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 145434363
(3S,4S)-3-N-benzhydryl-1-[4-[4-[(3R,4R)-3-(benzhydrylcarbamoyl)-4-(2-phenylethylcarbamoyl)pyrrolidine-1-carbonyl]phenyl]benzoyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 24860336
N-[2-(4-phenylphenyl)ethyl]piperidine-4-carboxamide
CID 10968855
(3R,4R)-3-N,4-N-bis(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961382
1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-4-oxobut-2-ynoyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154971116
1-[4-[(3S)-3,4-bis[2-(4-fluorophenyl)ethylcarbamoyl]pyrrolidine-1-carbonyl]cyclohexanecarbonyl]-3-N,4-N-bis[2-(4-fluorophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 145434388
cis-(1R,2S)-2-hydroxy-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 13313986
(3R,4R)-3-N-[2-(4-fluorophenyl)ethyl]-4-N-(2-phenylethyl)pyrrolidine-3,4-dicarboxamide
CID 154961335
1-amino-3-[2-(4-phenylphenyl)ethyl]urea
CID 115192894

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 154961336) is 3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid is O=C(NCCc1ccc(-c2ccccc2)cc1)C1CN(C(=O)O)CC1C(=O)NCCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JBQAFXHFXWNTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4/c39-33(36-21-19-25-11-15-29(16-12-25)27-7-3-1-4-8-27)31-23-38(35(41)42)24-32(31)34(40)37-22-20-26-13-17-30(18-14-26)28-9-5-2-6-10-28/h1-18,31-32H,19-24H2,(H,36,39)(H,37,40)(H,41,42).
What are the key properties of 3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid?
3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 561.68 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 154961336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).