(2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide

C20H23N3O2S — CID 40602013

IUPAC(2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCCSc1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccccc1
InChIInChI=1S/C20H23N3O2S/c24-19(21-13-15-26-17-10-5-2-6-11-17)18-12-7-14-23(18)20(25)22-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyJCOXFESEFNOTKI-SFHVURJKSA-N
MW369.49 g/mol
LogP3.59
Rot. Bonds6

About (2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide

(2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 40602013) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is (2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
PubChem CID40602013
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name(2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
SMILESO=C(NCCSc1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccccc1
InChIInChI=1S/C20H23N3O2S/c24-19(21-13-15-26-17-10-5-2-6-11-17)18-12-7-14-23(18)20(25)22-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyJCOXFESEFNOTKI-SFHVURJKSA-N
XLogP3.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide
CID 40602011
(2S)-2-N-[2-(4-chlorophenoxy)ethyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 28946991
(2S)-1-[[4-(phenylsulfanylmethyl)phenyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 40877079
(2S)-2-N-[(2R)-butan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1432975
(2S)-2-N-cyclopentyl-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1468810
2-N-(4-fluorophenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814809
(2R)-1-N-(4-fluorophenyl)-2-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1445832
(2S)-2-N-[(5-methylthiophen-2-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 95336171
(2S)-1-N-phenyl-2-N-(pyridin-3-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 95347813
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814318
(2S)-2-N-[(2-methylfuran-3-yl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 95339596
(2R)-1-N-phenyl-2-N-(2-phenylphenyl)pyrrolidine-1,2-dicarboxamide
CID 51687470

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide (CID 40602013) is (2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide is O=C(NCCSc1ccccc1)[C@@H]1CCCN1C(=O)Nc1ccccc1.
What is the InChIKey of (2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is JCOXFESEFNOTKI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O2S/c24-19(21-13-15-26-17-10-5-2-6-11-17)18-12-7-14-23(18)20(25)22-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of (2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 369.49 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-phenyl-2-N-(2-phenylsulfanylethyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 40602013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).