tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate

C26H29N3O4 — CID 134957711

IUPACtert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate
SMILESCON(C(=O)OC(C)(C)C)[C@H](c1ccccc1)[C@H](NC(=O)c1ccccn1)c1ccccc1
InChIInChI=1S/C26H29N3O4/c1-26(2,3)33-25(31)29(32-4)23(20-15-9-6-10-16-20)22(19-13-7-5-8-14-19)28-24(30)21-17-11-12-18-27-21/h5-18,22-23H,1-4H3,(H,28,30)/t22-,23-/m1/s1
InChIKeyWRSZHGYLOCNRIF-DHIUTWEWSA-N
MW447.54 g/mol
LogP5.09
Rot. Bonds7

About tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate

tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate (PubChem CID 134957711) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate
PubChem CID134957711
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Nametert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate
SMILESCON(C(=O)OC(C)(C)C)[C@H](c1ccccc1)[C@H](NC(=O)c1ccccn1)c1ccccc1
InChIInChI=1S/C26H29N3O4/c1-26(2,3)33-25(31)29(32-4)23(20-15-9-6-10-16-20)22(19-13-7-5-8-14-19)28-24(30)21-17-11-12-18-27-21/h5-18,22-23H,1-4H3,(H,28,30)/t22-,23-/m1/s1
InChIKeyWRSZHGYLOCNRIF-DHIUTWEWSA-N
XLogP5.09
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-2-amino-1,2-diphenylethyl]pyridine-2-carboxamide
CID 102488759
N-[1-[methoxy(methyl)amino]-1-oxo-4-phenylbutan-2-yl]pyridine-2-carboxamide
CID 134998800
N-(1-phenylpropyl)pyridine-2-carboxamide
CID 5305559
tert-butyl N-[2-(pyridine-2-carbonylamino)ethyl]carbamate
CID 47453309
N-[2-(diethylamino)-2-phenylethyl]pyridine-2-carboxamide
CID 42917068
N-[(1S)-2-amino-2-oxo-1-phenylethyl]pyridine-2-carboxamide
CID 94572874
N-[phenyl(pyridin-4-yl)methyl]pyridine-2-carboxamide
CID 47007723
N-(2-hydroxy-1,2,2-triphenylethyl)pyridine-2-carboxamide
CID 171976798
N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 39853258
N-[2,3-dimethyl-3-(pyridine-2-carbonylamino)butan-2-yl]pyridine-2-carboxamide
CID 15860605
3-methoxy-4-(pyridine-2-carbonylamino)butanoic acid
CID 103152963
4-O-tert-butyl 1-O-methyl (2S)-2-methyl-3-(pyridine-2-carbonyl)butanedioate
CID 10425319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate (CID 134957711) is tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate is CON(C(=O)OC(C)(C)C)[C@H](c1ccccc1)[C@H](NC(=O)c1ccccn1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate?
The InChIKey is WRSZHGYLOCNRIF-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-26(2,3)33-25(31)29(32-4)23(20-15-9-6-10-16-20)22(19-13-7-5-8-14-19)28-24(30)21-17-11-12-18-27-21/h5-18,22-23H,1-4H3,(H,28,30)/t22-,23-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate?
tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate has a molecular weight of 447.54 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1,2-diphenyl-2-(pyridine-2-carbonylamino)ethyl]-N-methoxycarbamate is sourced from PubChem (CID 134957711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).