(2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide

C31H37N3O3S — CID 23747923

IUPAC(2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NCCCN(C)C)CC(=O)N(Cc3ccccc3)[C@@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C31H37N3O3S/c1-23-10-16-27(17-11-23)38-31(30(37)32-18-7-19-33(2)3)20-28(36)34(21-24-8-5-4-6-9-24)29(31)26-14-12-25(22-35)13-15-26/h4-6,8-17,29,35H,7,18-22H2,1-3H3,(H,32,37)/t29-,31-/m1/s1
InChIKeyYRYKIDWDGYPDBZ-BVRKHOPBSA-N
MW531.72 g/mol
LogP4.56
Rot. Bonds11

About (2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide

(2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 23747923) has the molecular formula C31H37N3O3S and a molecular weight of 531.72 g/mol. Its IUPAC name is (2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
PubChem CID23747923
Molecular FormulaC31H37N3O3S
Molecular Weight531.72 g/mol
Exact Mass531.26
IUPAC Name(2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NCCCN(C)C)CC(=O)N(Cc3ccccc3)[C@@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C31H37N3O3S/c1-23-10-16-27(17-11-23)38-31(30(37)32-18-7-19-33(2)3)20-28(36)34(21-24-8-5-4-6-9-24)29(31)26-14-12-25(22-35)13-15-26/h4-6,8-17,29,35H,7,18-22H2,1-3H3,(H,32,37)/t29-,31-/m1/s1
InChIKeyYRYKIDWDGYPDBZ-BVRKHOPBSA-N
XLogP4.56
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide (CID 23747923) is (2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide is Cc1ccc(S[C@]2(C(=O)NCCCN(C)C)CC(=O)N(Cc3ccccc3)[C@@H]2c2ccc(CO)cc2)cc1.
What is the InChIKey of (2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YRYKIDWDGYPDBZ-BVRKHOPBSA-N. The full InChI is InChI=1S/C31H37N3O3S/c1-23-10-16-27(17-11-23)38-31(30(37)32-18-7-19-33(2)3)20-28(36)34(21-24-8-5-4-6-9-24)29(31)26-14-12-25(22-35)13-15-26/h4-6,8-17,29,35H,7,18-22H2,1-3H3,(H,32,37)/t29-,31-/m1/s1.
What are the key properties of (2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide?
(2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 531.72 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-benzyl-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 23747923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).