tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C22H24BrN3O3 — CID 129408367

IUPACtert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)Nc1ccc(Br)c(C#Cc2ccccc2)n1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24BrN3O3/c1-15(26(5)21(28)29-22(2,3)4)20(27)25-19-14-12-17(23)18(24-19)13-11-16-9-7-6-8-10-16/h6-10,12,14-15H,1-5H3,(H,24,25,27)/t15-/m0/s1
InChIKeyTVNNQJYSGQLCFP-HNNXBMFYSA-N
MW458.36 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 129408367) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID129408367
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Nametert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)Nc1ccc(Br)c(C#Cc2ccccc2)n1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H24BrN3O3/c1-15(26(5)21(28)29-22(2,3)4)20(27)25-19-14-12-17(23)18(24-19)13-11-16-9-7-6-8-10-16/h6-10,12,14-15H,1-5H3,(H,24,25,27)/t15-/m0/s1
InChIKeyTVNNQJYSGQLCFP-HNNXBMFYSA-N
XLogP4.44
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 129408367) is tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)Nc1ccc(Br)c(C#Cc2ccccc2)n1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is TVNNQJYSGQLCFP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-15(26(5)21(28)29-22(2,3)4)20(27)25-19-14-12-17(23)18(24-19)13-11-16-9-7-6-8-10-16/h6-10,12,14-15H,1-5H3,(H,24,25,27)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 458.36 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[5-bromo-6-(2-phenylethynyl)-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 129408367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).