tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

C27H37N3O4 — CID 170425348

IUPACtert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC(C)CC2)cc1
InChIInChI=1S/C27H37N3O4/c1-17-7-9-21(10-8-17)24(29-26(32)34-27(4,5)6)25(31)28-22-13-11-20(12-14-22)23-18(2)15-16-30(33)19(23)3/h11-17,21,24H,7-10H2,1-6H3,(H,28,31)(H,29,32)/t17?,21?,24-/m0/s1
InChIKeyBRCLEUJKHJHIDK-PZYUZEHPSA-N
MW467.61 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (PubChem CID 170425348) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
PubChem CID170425348
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Nametert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC(C)CC2)cc1
InChIInChI=1S/C27H37N3O4/c1-17-7-9-21(10-8-17)24(29-26(32)34-27(4,5)6)25(31)28-22-13-11-20(12-14-22)23-18(2)15-16-30(33)19(23)3/h11-17,21,24H,7-10H2,1-6H3,(H,28,31)(H,29,32)/t17?,21?,24-/m0/s1
InChIKeyBRCLEUJKHJHIDK-PZYUZEHPSA-N
XLogP5.26
TPSA94.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide
CID 175717836
(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 175717815
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175963866
N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278
tert-butyl N-[(1S)-1-(4-methylcyclohexyl)-2-[[5-(5-methylpyrimidin-4-yl)-2-pyridinyl]amino]-2-oxoethyl]carbamate
CID 175852919
3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
CID 163275719
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-[(1S)-1-cyclopentyl-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]carbamate
CID 175462719
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
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514385
tert-butyl N-[1-cyclopropyl-2-(methylamino)-2-oxoethyl]carbamate
CID 130156540
tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 166889051

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate (CID 170425348) is tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC(C)CC2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
The InChIKey is BRCLEUJKHJHIDK-PZYUZEHPSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-17-7-9-21(10-8-17)24(29-26(32)34-27(4,5)6)25(31)28-22-13-11-20(12-14-22)23-18(2)15-16-30(33)19(23)3/h11-17,21,24H,7-10H2,1-6H3,(H,28,31)(H,29,32)/t17?,21?,24-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate has a molecular weight of 467.61 g/mol, XLogP of 5.26, 5 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-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 170425348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).