(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide

C17H25N3O2S — CID 72723501

IUPAC(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C17H25N3O2S/c1-23-11-9-14(18)17(22)20-10-5-8-15(20)16(21)19-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,18H2,1H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyTYIMQDNHHDVONV-GJZGRUSLSA-N
MW335.47 g/mol
LogP1.37
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide (PubChem CID 72723501) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
PubChem CID72723501
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C17H25N3O2S/c1-23-11-9-14(18)17(22)20-10-5-8-15(20)16(21)19-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,18H2,1H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyTYIMQDNHHDVONV-GJZGRUSLSA-N
XLogP1.37
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide (CID 72723501) is (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide is CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
The InChIKey is TYIMQDNHHDVONV-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-23-11-9-14(18)17(22)20-10-5-8-15(20)16(21)19-12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12,18H2,1H3,(H,19,21)/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 72723501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).