tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate

C28H47BN4O5S — CID 99884714

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C28H47BN4O5S/c1-19(2)22(32-25(35)36-26(3,4)5)23(34)33-15-11-10-13-21(33)14-12-16-39-24-30-17-20(18-31-24)29-37-27(6,7)28(8,9)38-29/h17-19,21-22H,10-16H2,1-9H3,(H,32,35)/t21-,22+/m1/s1
InChIKeyQCTZJBVBHRGFIA-YADHBBJMSA-N
MW562.59 g/mol
LogP4.58
Rot. Bonds9

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 99884714) has the molecular formula C28H47BN4O5S and a molecular weight of 562.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate
PubChem CID99884714
Molecular FormulaC28H47BN4O5S
Molecular Weight562.59 g/mol
Exact Mass562.34
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C28H47BN4O5S/c1-19(2)22(32-25(35)36-26(3,4)5)23(34)33-15-11-10-13-21(33)14-12-16-39-24-30-17-20(18-31-24)29-37-27(6,7)28(8,9)38-29/h17-19,21-22H,10-16H2,1-9H3,(H,32,35)/t21-,22+/m1/s1
InChIKeyQCTZJBVBHRGFIA-YADHBBJMSA-N
XLogP4.58
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate (CID 99884714) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCCSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate?
The InChIKey is QCTZJBVBHRGFIA-YADHBBJMSA-N. The full InChI is InChI=1S/C28H47BN4O5S/c1-19(2)22(32-25(35)36-26(3,4)5)23(34)33-15-11-10-13-21(33)14-12-16-39-24-30-17-20(18-31-24)29-37-27(6,7)28(8,9)38-29/h17-19,21-22H,10-16H2,1-9H3,(H,32,35)/t21-,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 562.59 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpropyl]piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 99884714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).