(2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane

C20H33N3O2 — CID 176681444

IUPAC(2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane
SMILESCC.Cc1ccccc1C(N)CC(=O)N1CCC[C@H]1C(=O)NC(C)C
InChIInChI=1S/C18H27N3O2.C2H6/c1-12(2)20-18(23)16-9-6-10-21(16)17(22)11-15(19)14-8-5-4-7-13(14)3;1-2/h4-5,7-8,12,15-16H,6,9-11,19H2,1-3H3,(H,20,23);1-2H3/t15?,16-;/m0./s1
InChIKeyVJURWZNRIDXPEP-UFUZRDLVSA-N
MW347.50 g/mol
LogP2.93
Rot. Bonds5

About (2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane

(2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane (PubChem CID 176681444) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is (2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound Name(2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane
PubChem CID176681444
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name(2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane
SMILESCC.Cc1ccccc1C(N)CC(=O)N1CCC[C@H]1C(=O)NC(C)C
InChIInChI=1S/C18H27N3O2.C2H6/c1-12(2)20-18(23)16-9-6-10-21(16)17(22)11-15(19)14-8-5-4-7-13(14)3;1-2/h4-5,7-8,12,15-16H,6,9-11,19H2,1-3H3,(H,20,23);1-2H3/t15?,16-;/m0./s1
InChIKeyVJURWZNRIDXPEP-UFUZRDLVSA-N
XLogP2.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane?
The IUPAC name of (2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane (CID 176681444) is (2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for (2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane?
The canonical SMILES for (2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane is CC.Cc1ccccc1C(N)CC(=O)N1CCC[C@H]1C(=O)NC(C)C.
What is the InChIKey of (2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane?
The InChIKey is VJURWZNRIDXPEP-UFUZRDLVSA-N. The full InChI is InChI=1S/C18H27N3O2.C2H6/c1-12(2)20-18(23)16-9-6-10-21(16)17(22)11-15(19)14-8-5-4-7-13(14)3;1-2/h4-5,7-8,12,15-16H,6,9-11,19H2,1-3H3,(H,20,23);1-2H3/t15?,16-;/m0./s1.
What are the key properties of (2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane?
(2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane has a molecular weight of 347.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 176681444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).