(2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide

C15H25N5O2 — CID 56718025

IUPAC(2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide
SMILESCN1C[C@@H](NC(=O)C(C)(C)C)C[C@H]1C(=O)NCc1ncc[nH]1
InChIInChI=1S/C15H25N5O2/c1-15(2,3)14(22)19-10-7-11(20(4)9-10)13(21)18-8-12-16-5-6-17-12/h5-6,10-11H,7-9H2,1-4H3,(H,16,17)(H,18,21)(H,19,22)/t10-,11-/m0/s1
InChIKeyTVMLXFMONZDJRV-QWRGUYRKSA-N
MW307.40 g/mol
LogP0.26
Rot. Bonds4

About (2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide

(2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide (PubChem CID 56718025) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide
PubChem CID56718025
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name(2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide
SMILESCN1C[C@@H](NC(=O)C(C)(C)C)C[C@H]1C(=O)NCc1ncc[nH]1
InChIInChI=1S/C15H25N5O2/c1-15(2,3)14(22)19-10-7-11(20(4)9-10)13(21)18-8-12-16-5-6-17-12/h5-6,10-11H,7-9H2,1-4H3,(H,16,17)(H,18,21)(H,19,22)/t10-,11-/m0/s1
InChIKeyTVMLXFMONZDJRV-QWRGUYRKSA-N
XLogP0.26
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide (CID 56718025) is (2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide is CN1C[C@@H](NC(=O)C(C)(C)C)C[C@H]1C(=O)NCc1ncc[nH]1.
What is the InChIKey of (2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide?
The InChIKey is TVMLXFMONZDJRV-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-15(2,3)14(22)19-10-7-11(20(4)9-10)13(21)18-8-12-16-5-6-17-12/h5-6,10-11H,7-9H2,1-4H3,(H,16,17)(H,18,21)(H,19,22)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(2,2-dimethylpropanoylamino)-N-(1H-imidazol-2-ylmethyl)-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56718025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).