N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide

C20H34BN3O5 — CID 58753177

IUPACN-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H34BN3O5/c1-13(22-14(2)25)17(26)23-11-7-9-15(23)18(27)24-12-8-10-16(24)21-28-19(3,4)20(5,6)29-21/h13,15-16H,7-12H2,1-6H3,(H,22,25)/t13-,15-,16-/m0/s1
InChIKeySHSSKZKHRUVWCX-BPUTZDHNSA-N
MW407.32 g/mol
LogP1.12
Rot. Bonds4

About N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide

N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide (PubChem CID 58753177) has the molecular formula C20H34BN3O5 and a molecular weight of 407.32 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide
PubChem CID58753177
Molecular FormulaC20H34BN3O5
Molecular Weight407.32 g/mol
Exact Mass407.26
IUPAC NameN-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H34BN3O5/c1-13(22-14(2)25)17(26)23-11-7-9-15(23)18(27)24-12-8-10-16(24)21-28-19(3,4)20(5,6)29-21/h13,15-16H,7-12H2,1-6H3,(H,22,25)/t13-,15-,16-/m0/s1
InChIKeySHSSKZKHRUVWCX-BPUTZDHNSA-N
XLogP1.12
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 81002762
ethyl 1-(2-acetamidopropanoyl)pyrrolidine-2-carboxylate
CID 55006105
N-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 66261585
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
(2S)-1-[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 101021354
(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 163895121
(2S)-1-[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 54069364
[(2R)-1-[(2R)-1-[(2S)-2-[(2-amino-2-cyclohexylacetyl)amino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
CID 70867048
N-[(2R)-1-[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 124569304
N-[(2R)-1-[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 124569307
(2S)-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61137826
N-[1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 55076215

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide (CID 58753177) is N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide is CC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide?
The InChIKey is SHSSKZKHRUVWCX-BPUTZDHNSA-N. The full InChI is InChI=1S/C20H34BN3O5/c1-13(22-14(2)25)17(26)23-11-7-9-15(23)18(27)24-12-8-10-16(24)21-28-19(3,4)20(5,6)29-21/h13,15-16H,7-12H2,1-6H3,(H,22,25)/t13-,15-,16-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide?
N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide has a molecular weight of 407.32 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-[(2S)-2-[(2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 58753177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).