(2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C22H25N3O3S — CID 50944122

IUPAC(2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C22H25N3O3S/c26-20(23-15-16-7-2-1-3-8-16)17-9-4-12-24(17)21(27)18-10-5-13-25(18)22(28)19-11-6-14-29-19/h1-3,6-8,11,14,17-18H,4-5,9-10,12-13,15H2,(H,23,26)/t17-,18-/m0/s1
InChIKeyQCTBMCHJYCJCJD-ROUUACIJSA-N
MW411.53 g/mol
LogP2.66
Rot. Bonds5

About (2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 50944122) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID50944122
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C22H25N3O3S/c26-20(23-15-16-7-2-1-3-8-16)17-9-4-12-24(17)21(27)18-10-5-13-25(18)22(28)19-11-6-14-29-19/h1-3,6-8,11,14,17-18H,4-5,9-10,12-13,15H2,(H,23,26)/t17-,18-/m0/s1
InChIKeyQCTBMCHJYCJCJD-ROUUACIJSA-N
XLogP2.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 50944122) is (2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of (2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is QCTBMCHJYCJCJD-ROUUACIJSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-20(23-15-16-7-2-1-3-8-16)17-9-4-12-24(17)21(27)18-10-5-13-25(18)22(28)19-11-6-14-29-19/h1-3,6-8,11,14,17-18H,4-5,9-10,12-13,15H2,(H,23,26)/t17-,18-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50944122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).