(2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C17H23N5O3 — CID 163302983

IUPAC(2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1nnc2ccccc21
InChIInChI=1S/C17H23N5O3/c1-10(2)15(22-13-7-5-4-6-12(13)19-20-22)17(25)21-9-11(23)8-14(21)16(24)18-3/h4-7,10-11,14-15,23H,8-9H2,1-3H3,(H,18,24)/t11-,14+,15+/m1/s1
InChIKeyUONHWRRZSZVZDX-UGFHNGPFSA-N
MW345.40 g/mol
LogP0.34
Rot. Bonds4

About (2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 163302983) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID163302983
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name(2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1nnc2ccccc21
InChIInChI=1S/C17H23N5O3/c1-10(2)15(22-13-7-5-4-6-12(13)19-20-22)17(25)21-9-11(23)8-14(21)16(24)18-3/h4-7,10-11,14-15,23H,8-9H2,1-3H3,(H,18,24)/t11-,14+,15+/m1/s1
InChIKeyUONHWRRZSZVZDX-UGFHNGPFSA-N
XLogP0.34
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 163302983) is (2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1nnc2ccccc21.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is UONHWRRZSZVZDX-UGFHNGPFSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-10(2)15(22-13-7-5-4-6-12(13)19-20-22)17(25)21-9-11(23)8-14(21)16(24)18-3/h4-7,10-11,14-15,23H,8-9H2,1-3H3,(H,18,24)/t11-,14+,15+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(benzotriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163302983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).