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

C27H37N3O3S — CID 24868840

IUPAC(2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NCCCN(C)C)CC(=O)N(C(C)C)[C@@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C27H37N3O3S/c1-19(2)30-24(32)17-27(26(33)28-15-6-16-29(4)5,34-23-13-7-20(3)8-14-23)25(30)22-11-9-21(18-31)10-12-22/h7-14,19,25,31H,6,15-18H2,1-5H3,(H,28,33)/t25-,27-/m1/s1
InChIKeyIJNYSEZMRYEETL-XNMGPUDCSA-N
MW483.68 g/mol
LogP3.77
Rot. Bonds10

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

(2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 24868840) has the molecular formula C27H37N3O3S and a molecular weight of 483.68 g/mol. Its IUPAC name is (2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID24868840
Molecular FormulaC27H37N3O3S
Molecular Weight483.68 g/mol
Exact Mass483.26
IUPAC Name(2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
SMILESCc1ccc(S[C@]2(C(=O)NCCCN(C)C)CC(=O)N(C(C)C)[C@@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C27H37N3O3S/c1-19(2)30-24(32)17-27(26(33)28-15-6-16-29(4)5,34-23-13-7-20(3)8-14-23)25(30)22-11-9-21(18-31)10-12-22/h7-14,19,25,31H,6,15-18H2,1-5H3,(H,28,33)/t25-,27-/m1/s1
InChIKeyIJNYSEZMRYEETL-XNMGPUDCSA-N
XLogP3.77
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.68
LogP ≤ 53.77
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)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide (CID 24868840) is (2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is Cc1ccc(S[C@]2(C(=O)NCCCN(C)C)CC(=O)N(C(C)C)[C@@H]2c2ccc(CO)cc2)cc1.
What is the InChIKey of (2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is IJNYSEZMRYEETL-XNMGPUDCSA-N. The full InChI is InChI=1S/C27H37N3O3S/c1-19(2)30-24(32)17-27(26(33)28-15-6-16-29(4)5,34-23-13-7-20(3)8-14-23)25(30)22-11-9-21(18-31)10-12-22/h7-14,19,25,31H,6,15-18H2,1-5H3,(H,28,33)/t25-,27-/m1/s1.
What are the key properties of (2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide?
(2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 483.68 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[3-(dimethylamino)propyl]-2-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)sulfanyl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 24868840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).