(2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one

C21H35BN4O5 — CID 99934838

IUPAC(2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)N(C[C@H]1CCN(C(=O)[C@@H](O)CO)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C21H35BN4O5/c1-14(2)26(12-15-7-8-25(11-15)18(29)17(28)13-27)19-23-9-16(10-24-19)22-30-20(3,4)21(5,6)31-22/h9-10,14-15,17,27-28H,7-8,11-13H2,1-6H3/t15-,17-/m0/s1
InChIKeyRDTSHUQSOUZTAU-RDJZCZTQSA-N
MW434.35 g/mol
LogP0.19
Rot. Bonds7

About (2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one

(2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 99934838) has the molecular formula C21H35BN4O5 and a molecular weight of 434.35 g/mol. Its IUPAC name is (2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID99934838
Molecular FormulaC21H35BN4O5
Molecular Weight434.35 g/mol
Exact Mass434.27
IUPAC Name(2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)N(C[C@H]1CCN(C(=O)[C@@H](O)CO)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C21H35BN4O5/c1-14(2)26(12-15-7-8-25(11-15)18(29)17(28)13-27)19-23-9-16(10-24-19)22-30-20(3,4)21(5,6)31-22/h9-10,14-15,17,27-28H,7-8,11-13H2,1-6H3/t15-,17-/m0/s1
InChIKeyRDTSHUQSOUZTAU-RDJZCZTQSA-N
XLogP0.19
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one 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

(2R)-2,3-dihydroxy-1-[(3S)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-1-one
CID 129407107
2-chloro-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 71632919
(2R)-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
CID 99867414
(2S)-1-[(3R)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-2,3-dihydroxypropan-1-one
CID 99867385
(2R)-2,3-dihydroxy-1-[(3R)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 99867631
(2S)-2,3-dihydroxy-1-[(3S)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 99867632
tert-butyl N-[3-methyl-1-oxo-1-[3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 71632639
2,3-dihydroxy-1-[(3R)-3-[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 71632733
(2S)-2,3-dihydroxy-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-1-one
CID 99867485
(2R)-2,3-dihydroxy-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-1-one
CID 99867496
(2R)-2,3-dihydroxy-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-1-one
CID 99867688
(2S)-2,3-dihydroxy-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 99867381

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one (CID 99934838) is (2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one is CC(C)N(C[C@H]1CCN(C(=O)[C@@H](O)CO)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of (2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is RDTSHUQSOUZTAU-RDJZCZTQSA-N. The full InChI is InChI=1S/C21H35BN4O5/c1-14(2)26(12-15-7-8-25(11-15)18(29)17(28)13-27)19-23-9-16(10-24-19)22-30-20(3,4)21(5,6)31-22/h9-10,14-15,17,27-28H,7-8,11-13H2,1-6H3/t15-,17-/m0/s1.
What are the key properties of (2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one?
(2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 434.35 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dihydroxy-1-[(3R)-3-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 99934838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).