(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide

C25H29N3O3 — CID 50944106

IUPAC(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-18(19-10-4-2-5-11-19)26-23(29)21-14-8-16-27(21)25(31)22-15-9-17-28(22)24(30)20-12-6-3-7-13-20/h2-7,10-13,18,21-22H,8-9,14-17H2,1H3,(H,26,29)/t18-,21-,22-/m0/s1
InChIKeyJQHHBCUSLFBYQQ-NYVOZVTQSA-N
MW419.53 g/mol
LogP3.16
Rot. Bonds5

About (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 50944106) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
PubChem CID50944106
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-18(19-10-4-2-5-11-19)26-23(29)21-14-8-16-27(21)25(31)22-15-9-17-28(22)24(30)20-12-6-3-7-13-20/h2-7,10-13,18,21-22H,8-9,14-17H2,1H3,(H,26,29)/t18-,21-,22-/m0/s1
InChIKeyJQHHBCUSLFBYQQ-NYVOZVTQSA-N
XLogP3.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide (CID 50944106) is (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
The InChIKey is JQHHBCUSLFBYQQ-NYVOZVTQSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18(19-10-4-2-5-11-19)26-23(29)21-14-8-16-27(21)25(31)22-15-9-17-28(22)24(30)20-12-6-3-7-13-20/h2-7,10-13,18,21-22H,8-9,14-17H2,1H3,(H,26,29)/t18-,21-,22-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-benzoylpyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50944106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).