tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate

C23H37BN4O5S — CID 99867209

IUPACtert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C23H37BN4O5S/c1-15(27-20(30)31-21(2,3)4)18(29)28-10-9-16(13-28)14-34-19-25-11-17(12-26-19)24-32-22(5,6)23(7,8)33-24/h11-12,15-16H,9-10,13-14H2,1-8H3,(H,27,30)/t15-,16+/m1/s1
InChIKeyUQOOQVZUUMZILE-CVEARBPZSA-N
MW492.45 g/mol
LogP2.63
Rot. Bonds6

About tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate (PubChem CID 99867209) has the molecular formula C23H37BN4O5S and a molecular weight of 492.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate
PubChem CID99867209
Molecular FormulaC23H37BN4O5S
Molecular Weight492.45 g/mol
Exact Mass492.26
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C23H37BN4O5S/c1-15(27-20(30)31-21(2,3)4)18(29)28-10-9-16(13-28)14-34-19-25-11-17(12-26-19)24-32-22(5,6)23(7,8)33-24/h11-12,15-16H,9-10,13-14H2,1-8H3,(H,27,30)/t15-,16+/m1/s1
InChIKeyUQOOQVZUUMZILE-CVEARBPZSA-N
XLogP2.63
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-oxo-1-[4-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]propan-2-yl]carbamate
CID 99867174
tert-butyl N-[1-oxo-1-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 71633520
tert-butyl N-[(2S)-1-oxo-1-[(3R)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate
CID 99867157
tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate
CID 99867145
tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99934931
tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71633521
tert-butyl N-[1-oxo-1-[3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71633552
tert-butyl N-[1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpyrrolidin-1-yl]propan-2-yl]carbamate
CID 71633488
tert-butyl N-[(2R)-1-oxo-1-[4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylethyl]piperidin-1-yl]propan-2-yl]carbamate
CID 99867178
tert-butyl N-[(2R)-1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfonylpiperidin-1-yl]propan-2-yl]carbamate
CID 99867166
tert-butyl N-[(2S)-1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99867147
tert-butyl N-[(2R)-1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99867146

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate (CID 99867209) is tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate?
The InChIKey is UQOOQVZUUMZILE-CVEARBPZSA-N. The full InChI is InChI=1S/C23H37BN4O5S/c1-15(27-20(30)31-21(2,3)4)18(29)28-10-9-16(13-28)14-34-19-25-11-17(12-26-19)24-32-22(5,6)23(7,8)33-24/h11-12,15-16H,9-10,13-14H2,1-8H3,(H,27,30)/t15-,16+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate has a molecular weight of 492.45 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-1-[(3S)-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylmethyl]pyrrolidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 99867209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).