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

C62H62BBrCl2N8O8 — CID 158306342

IUPAC4-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
SMILESCC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C.COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3N)cn2)cc1.COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(Br)cn2)cc1
InChIInChI=1S/C28H25ClN4O3.C22H20BrN3O3.C12H17BClNO2/c1-36-28(35)32-22-11-7-19(8-12-22)27(34)33-26(15-18-5-3-2-4-6-18)25-14-9-20(17-31-25)23-16-21(29)10-13-24(23)30;1-29-22(28)25-18-10-7-16(8-11-18)21(27)26-20(13-15-5-3-2-4-6-15)19-12-9-17(23)14-24-19;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h2-14,16-17,26H,15,30H2,1H3,(H,32,35)(H,33,34);2-12,14,20H,13H2,1H3,(H,25,28)(H,26,27);5-7H,15H2,1-4H3/t26-;20-;/m00./s1
InChIKeyGNCXHJYKAJSHBJ-MSQVZXSRSA-N
MW1208.85 g/mol
LogP12.83
Rot. Bonds14

About 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

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 (PubChem CID 158306342) has the molecular formula C62H62BBrCl2N8O8 and a molecular weight of 1208.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158306342
Molecular FormulaC62H62BBrCl2N8O8
Molecular Weight1208.85 g/mol
Exact Mass1206.33
IUPAC Name4-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
SMILESCC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C.COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3N)cn2)cc1.COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(Br)cn2)cc1
InChIInChI=1S/C28H25ClN4O3.C22H20BrN3O3.C12H17BClNO2/c1-36-28(35)32-22-11-7-19(8-12-22)27(34)33-26(15-18-5-3-2-4-6-18)25-14-9-20(17-31-25)23-16-21(29)10-13-24(23)30;1-29-22(28)25-18-10-7-16(8-11-18)21(27)26-20(13-15-5-3-2-4-6-15)19-12-9-17(23)14-24-19;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h2-14,16-17,26H,15,30H2,1H3,(H,32,35)(H,33,34);2-12,14,20H,13H2,1H3,(H,25,28)(H,26,27);5-7H,15H2,1-4H3/t26-;20-;/m00./s1
InChIKeyGNCXHJYKAJSHBJ-MSQVZXSRSA-N
XLogP12.83
TPSA231.14 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001208.85
LogP ≤ 512.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl N-[4-[[5-(2-amino-5-chlorophenyl)-2-pyridinyl]methylcarbamoyl]phenyl]carbamate;toluene
CID 145323256
methyl N-[4-[[1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate
CID 145755045
methyl N-[4-[[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamoyl]phenyl]carbamate
CID 145755047
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
2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;methane
CID 159540395
2-(2-amino-5-chlorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;2-bromo-4-chloroaniline;2-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 160592821

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cc(Cl)ccc2N)OC1(C)C.COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(-c3cc(Cl)ccc3N)cn2)cc1.COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccc(Br)cn2)cc1.
What is the InChIKey of 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?
The InChIKey is GNCXHJYKAJSHBJ-MSQVZXSRSA-N. The full InChI is InChI=1S/C28H25ClN4O3.C22H20BrN3O3.C12H17BClNO2/c1-36-28(35)32-22-11-7-19(8-12-22)27(34)33-26(15-18-5-3-2-4-6-18)25-14-9-20(17-31-25)23-16-21(29)10-13-24(23)30;1-29-22(28)25-18-10-7-16(8-11-18)21(27)26-20(13-15-5-3-2-4-6-15)19-12-9-17(23)14-24-19;1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h2-14,16-17,26H,15,30H2,1H3,(H,32,35)(H,33,34);2-12,14,20H,13H2,1H3,(H,25,28)(H,26,27);5-7H,15H2,1-4H3/t26-;20-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1208.85 g/mol, XLogP of 12.83, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158306342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).