tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C54H64BBrCl2N6O6 — CID 158795074

IUPACtert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2N)cn1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(Br)cn1.CC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C
InChIInChI=1S/C24H26ClN3O2.C18H21BrN2O2.C12H17BClNO2/c1-24(2,3)30-23(29)28-22(13-16-7-5-4-6-8-16)21-12-9-17(15-27-21)19-14-18(25)10-11-20(19)26;1-18(2,3)23-17(22)21-16(11-13-7-5-4-6-8-13)15-10-9-14(19)12-20-15;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h4-12,14-15,22H,13,26H2,1-3H3,(H,28,29);4-10,12,16H,11H2,1-3H3,(H,21,22);5-7H,15H2,1-4H3/t22-;16-;/m00./s1
InChIKeyISTMONGZPJPNEW-VJMWLZGASA-N
MW1054.76 g/mol
LogP12.67
Rot. Bonds10

About tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158795074) has the molecular formula C54H64BBrCl2N6O6 and a molecular weight of 1054.76 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID158795074
Molecular FormulaC54H64BBrCl2N6O6
Molecular Weight1054.76 g/mol
Exact Mass1052.35
IUPAC Nametert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2N)cn1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(Br)cn1.CC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C
InChIInChI=1S/C24H26ClN3O2.C18H21BrN2O2.C12H17BClNO2/c1-24(2,3)30-23(29)28-22(13-16-7-5-4-6-8-16)21-12-9-17(15-27-21)19-14-18(25)10-11-20(19)26;1-18(2,3)23-17(22)21-16(11-13-7-5-4-6-8-13)15-10-9-14(19)12-20-15;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h4-12,14-15,22H,13,26H2,1-3H3,(H,28,29);4-10,12,16H,11H2,1-3H3,(H,21,22);5-7H,15H2,1-4H3/t22-;16-;/m00./s1
InChIKeyISTMONGZPJPNEW-VJMWLZGASA-N
XLogP12.67
TPSA172.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.76
LogP ≤ 512.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5-bromo-3-fluoro-2-pyridinyl)methyl]carbamate;tert-butyl N-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methyl]carbamate
CID 161788842
tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate
CID 145755040
tert-butyl N-[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate
CID 145755046
4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methyl N-[4-[[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate;methyl N-[4-[[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamoyl]phenyl]carbamate
CID 158306342
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 160808879
(2S)-2-amino-N-[3-chloro-5-(2-methyl-4-pyridinyl)phenyl]-3-phenylpropanamide;tert-butyl N-[(2S)-1-(3-bromo-5-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;(2-methyl-4-pyridinyl)boronic acid
CID 161675588
2-bromopyridine;tert-butyl N-[(2-pyridin-2-ylphenyl)methyl]carbamate;tert-butyl N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 161729825
4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 167549964
4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 167699200

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158795074) is tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(-c2cc(Cl)ccc2N)cn1.CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1ccc(Br)cn1.CC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is ISTMONGZPJPNEW-VJMWLZGASA-N. The full InChI is InChI=1S/C24H26ClN3O2.C18H21BrN2O2.C12H17BClNO2/c1-24(2,3)30-23(29)28-22(13-16-7-5-4-6-8-16)21-12-9-17(15-27-21)19-14-18(25)10-11-20(19)26;1-18(2,3)23-17(22)21-16(11-13-7-5-4-6-8-13)15-10-9-14(19)12-20-15;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h4-12,14-15,22H,13,26H2,1-3H3,(H,28,29);4-10,12,16H,11H2,1-3H3,(H,21,22);5-7H,15H2,1-4H3/t22-;16-;/m00./s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1054.76 g/mol, XLogP of 12.67, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158795074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).