tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

C19H28BrN3O3 — CID 166889051

IUPACtert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCC1CCC([C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc(Br)cn2)CC1
InChIInChI=1S/C19H28BrN3O3/c1-12-5-7-13(8-6-12)16(23-18(25)26-19(2,3)4)17(24)22-15-10-9-14(20)11-21-15/h9-13,16H,5-8H2,1-4H3,(H,23,25)(H,21,22,24)/t12?,13?,16-/m0/s1
InChIKeyWNASMULZFNMRQA-ZUEPYMLJSA-N
MW426.36 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (PubChem CID 166889051) has the molecular formula C19H28BrN3O3 and a molecular weight of 426.36 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
PubChem CID166889051
Molecular FormulaC19H28BrN3O3
Molecular Weight426.36 g/mol
Exact Mass425.13
IUPAC Nametert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCC1CCC([C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc(Br)cn2)CC1
InChIInChI=1S/C19H28BrN3O3/c1-12-5-7-13(8-6-12)16(23-18(25)26-19(2,3)4)17(24)22-15-10-9-14(20)11-21-15/h9-13,16H,5-8H2,1-4H3,(H,23,25)(H,21,22,24)/t12?,13?,16-/m0/s1
InChIKeyWNASMULZFNMRQA-ZUEPYMLJSA-N
XLogP4.50
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]carbamate
CID 175852919
tert-butyl N-[(1S)-2-[[5-(3,5-dimethyl-1,2-thiazol-4-yl)-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 175865863
(2S)-2-amino-N-(5-bromo-2-pyridinyl)-2-(4-methylcyclohexyl)acetamide;hydrochloride
CID 167527674
tert-butyl N-[2-[[5-(1,4-dimethylpyrazol-5-yl)-2-pyridinyl]amino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]carbamate
CID 175852947
tert-butyl N-[(1S)-1-cycloheptyl-2-oxo-2-[[5-(2,4,5-trimethylpyrazol-3-yl)-2-pyridinyl]amino]ethyl]carbamate
CID 167525659
tert-butyl N-[(1S)-2-[[2-(1,4-dimethylpyrazol-5-yl)pyrimidin-5-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 175853056
tert-butyl N-[2-[[4-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-2-pyridinyl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 177307222
tert-butyl N-[(5-bromo-2-pyridinyl)amino]carbamate
CID 90190519
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
N-(5-bromo-2-pyridinyl)-2-methylpropanamide
CID 14988412
tert-butyl N-[5-[(5-bromo-2-pyridinyl)methylamino]-2-pyridinyl]carbamate
CID 103823822
tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663316

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (CID 166889051) is tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is CC1CCC([C@H](NC(=O)OC(C)(C)C)C(=O)Nc2ccc(Br)cn2)CC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is WNASMULZFNMRQA-ZUEPYMLJSA-N. The full InChI is InChI=1S/C19H28BrN3O3/c1-12-5-7-13(8-6-12)16(23-18(25)26-19(2,3)4)17(24)22-15-10-9-14(20)11-21-15/h9-13,16H,5-8H2,1-4H3,(H,23,25)(H,21,22,24)/t12?,13?,16-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 426.36 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 166889051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).