(2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide

C17H21N5O2 — CID 56719002

IUPAC(2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H21N5O2/c1-2-20-16(23)15-9-13(18)10-22(15)17(24)12-3-5-14(6-4-12)21-8-7-19-11-21/h3-8,11,13,15H,2,9-10,18H2,1H3,(H,20,23)/t13-,15-/m0/s1
InChIKeyAFPSRWRKXIWIJC-ZFWWWQNUSA-N
MW327.39 g/mol
LogP0.55
Rot. Bonds4

About (2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide

(2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide (PubChem CID 56719002) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is (2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide
PubChem CID56719002
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name(2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C17H21N5O2/c1-2-20-16(23)15-9-13(18)10-22(15)17(24)12-3-5-14(6-4-12)21-8-7-19-11-21/h3-8,11,13,15H,2,9-10,18H2,1H3,(H,20,23)/t13-,15-/m0/s1
InChIKeyAFPSRWRKXIWIJC-ZFWWWQNUSA-N
XLogP0.55
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide (CID 56719002) is (2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of (2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide?
The InChIKey is AFPSRWRKXIWIJC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-2-20-16(23)15-9-13(18)10-22(15)17(24)12-3-5-14(6-4-12)21-8-7-19-11-21/h3-8,11,13,15H,2,9-10,18H2,1H3,(H,20,23)/t13-,15-/m0/s1.
What are the key properties of (2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide has a molecular weight of 327.39 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-N-ethyl-1-(4-imidazol-1-ylbenzoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 56719002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).