(3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline

C48H48N6O5 — CID 161159646

IUPAC(3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline
SMILESCC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cccnc3)c2)[C@H](c2ccccc2)C1.CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(-c2cccnc2)c1
InChIInChI=1S/C24H23N3O2.C13H15NO3.C11H10N2/c1-17(28)27-15-22(18-7-3-2-4-8-18)23(16-27)24(29)26-21-11-5-9-19(13-21)20-10-6-12-25-14-20;1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h2-14,22-23H,15-16H2,1H3,(H,26,29);2-6,11-12H,7-8H2,1H3,(H,16,17);1-8H,12H2/t22-,23+;11-,12+;/m00./s1
InChIKeyUPTITOIWDHKPSK-RSUUSONLSA-N
MW788.95 g/mol
LogP7.61
Rot. Bonds7

About (3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline

(3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline (PubChem CID 161159646) has the molecular formula C48H48N6O5 and a molecular weight of 788.95 g/mol. Its IUPAC name is (3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline.

Molecular Properties

Compound Name(3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline
PubChem CID161159646
Molecular FormulaC48H48N6O5
Molecular Weight788.95 g/mol
Exact Mass788.37
IUPAC Name(3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline
SMILESCC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cccnc3)c2)[C@H](c2ccccc2)C1.CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(-c2cccnc2)c1
InChIInChI=1S/C24H23N3O2.C13H15NO3.C11H10N2/c1-17(28)27-15-22(18-7-3-2-4-8-18)23(16-27)24(29)26-21-11-5-9-19(13-21)20-10-6-12-25-14-20;1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h2-14,22-23H,15-16H2,1H3,(H,26,29);2-6,11-12H,7-8H2,1H3,(H,16,17);1-8H,12H2/t22-,23+;11-,12+;/m00./s1
InChIKeyUPTITOIWDHKPSK-RSUUSONLSA-N
XLogP7.61
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline with MolForge

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Related Compounds

3-[5-(3-Amino-phenyl)-pyridin-3-yl]-3-{[1-(3-piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10601709
US11459339, Example 134
CID 155384985
US11459339, Example 132
CID 155385005
(3S)-3-[[(2S)-2-[[(3S,6S)-5-oxo-8-phenyl-6-[(2-phenylacetyl)amino]-2,3,6,7-tetrahydro-1H-indolizine-3-carbonyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-phenylbutanoic acid
CID 155559654
Uwisc-betapep-43
CID 6604998
Uwisc-betapep-05
CID 6604964
Uwisc-betapep-06
CID 6604965
Uwisc-betapep-17
CID 6604975
Uwisc-betapep-31
CID 6604989
Uwisc-betapep-07
CID 6604966
Uwisc-betapep-19
CID 6604977
Uwisc-betapep-25
CID 6604983

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline?
The IUPAC name of (3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline (CID 161159646) is (3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline.
What is the SMILES notation for (3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline?
The canonical SMILES for (3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline is CC(=O)N1C[C@@H](C(=O)Nc2cccc(-c3cccnc3)c2)[C@H](c2ccccc2)C1.CC(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1.Nc1cccc(-c2cccnc2)c1.
What is the InChIKey of (3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline?
The InChIKey is UPTITOIWDHKPSK-RSUUSONLSA-N. The full InChI is InChI=1S/C24H23N3O2.C13H15NO3.C11H10N2/c1-17(28)27-15-22(18-7-3-2-4-8-18)23(16-27)24(29)26-21-11-5-9-19(13-21)20-10-6-12-25-14-20;1-9(15)14-7-11(12(8-14)13(16)17)10-5-3-2-4-6-10;12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h2-14,22-23H,15-16H2,1H3,(H,26,29);2-6,11-12H,7-8H2,1H3,(H,16,17);1-8H,12H2/t22-,23+;11-,12+;/m00./s1.
What are the key properties of (3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline?
(3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline has a molecular weight of 788.95 g/mol, XLogP of 7.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-acetyl-4-phenyl-N-(3-pyridin-3-ylphenyl)pyrrolidine-3-carboxamide;(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid;3-pyridin-3-ylaniline is sourced from PubChem (CID 161159646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).