(2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide

C18H29N5O2 — CID 72861842

IUPAC(2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide
SMILESC/C=C(\C)CN1C[C@@H](NC(=O)Cn2ccnc2C)C[C@H]1C(=O)NCC
InChIInChI=1S/C18H29N5O2/c1-5-13(3)10-23-11-15(9-16(23)18(25)19-6-2)21-17(24)12-22-8-7-20-14(22)4/h5,7-8,15-16H,6,9-12H2,1-4H3,(H,19,25)(H,21,24)/b13-5+/t15-,16-/m0/s1
InChIKeyJJCXVDZACULOPH-RIKNHUIHSA-N
MW347.46 g/mol
LogP0.85
Rot. Bonds7

About (2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide

(2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide (PubChem CID 72861842) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide
PubChem CID72861842
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide
SMILESC/C=C(\C)CN1C[C@@H](NC(=O)Cn2ccnc2C)C[C@H]1C(=O)NCC
InChIInChI=1S/C18H29N5O2/c1-5-13(3)10-23-11-15(9-16(23)18(25)19-6-2)21-17(24)12-22-8-7-20-14(22)4/h5,7-8,15-16H,6,9-12H2,1-4H3,(H,19,25)(H,21,24)/b13-5+/t15-,16-/m0/s1
InChIKeyJJCXVDZACULOPH-RIKNHUIHSA-N
XLogP0.85
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide (CID 72861842) is (2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide is C/C=C(\C)CN1C[C@@H](NC(=O)Cn2ccnc2C)C[C@H]1C(=O)NCC.
What is the InChIKey of (2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide?
The InChIKey is JJCXVDZACULOPH-RIKNHUIHSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-5-13(3)10-23-11-15(9-16(23)18(25)19-6-2)21-17(24)12-22-8-7-20-14(22)4/h5,7-8,15-16H,6,9-12H2,1-4H3,(H,19,25)(H,21,24)/b13-5+/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide?
(2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-ethyl-1-[(E)-2-methylbut-2-enyl]-4-[[2-(2-methylimidazol-1-yl)acetyl]amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 72861842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).