(2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C25H26N2O2S — CID 42618106

IUPAC(2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O2S/c28-24(17-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20)27-15-7-14-23(27)25(29)26-18-21-13-8-16-30-21/h1-6,8-13,16,22-23H,7,14-15,17-18H2,(H,26,29)/t23-/m0/s1
InChIKeyKBAWMZYBYSYZSO-QHCPKHFHSA-N
MW418.56 g/mol
LogP4.58
Rot. Bonds7

About (2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

(2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 42618106) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is (2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID42618106
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name(2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccs1)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26N2O2S/c28-24(17-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20)27-15-7-14-23(27)25(29)26-18-21-13-8-16-30-21/h1-6,8-13,16,22-23H,7,14-15,17-18H2,(H,26,29)/t23-/m0/s1
InChIKeyKBAWMZYBYSYZSO-QHCPKHFHSA-N
XLogP4.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 42618106) is (2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1cccs1)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is KBAWMZYBYSYZSO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O2S/c28-24(17-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20)27-15-7-14-23(27)25(29)26-18-21-13-8-16-30-21/h1-6,8-13,16,22-23H,7,14-15,17-18H2,(H,26,29)/t23-/m0/s1.
What are the key properties of (2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?
(2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-diphenylpropanoyl)-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42618106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).