tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid

C88H98BrN7O14 — CID 161259450

IUPACtert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
SMILESCCOc1ccc(CBr)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C.CCOc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(CN2CCNCC2)ccc1O
InChIInChI=1S/C36H45N3O6.C27H28BrNO4.C25H25N3O4/c1-8-43-31-17-14-25(24-38-18-20-39(21-19-38)34(42)45-36(5,6)7)22-29(31)32(40)37-30-23-27(26-12-10-9-11-13-26)15-16-28(30)33(41)44-35(2,3)4;1-5-32-24-14-11-18(17-28)15-22(24)25(30)29-23-16-20(19-9-7-6-8-10-19)12-13-21(23)26(31)33-27(2,3)4;29-23-9-6-17(16-28-12-10-26-11-13-28)14-21(23)24(30)27-22-15-19(7-8-20(22)25(31)32)18-4-2-1-3-5-18/h9-17,22-23H,8,18-21,24H2,1-7H3,(H,37,40);6-16H,5,17H2,1-4H3,(H,29,30);1-9,14-15,26,29H,10-13,16H2,(H,27,30)(H,31,32)
InChIKeyVCJAJGXOUDDPJE-UHFFFAOYSA-N
MW1557.69 g/mol
LogP17.28
Rot. Bonds21

About tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid

tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid (PubChem CID 161259450) has the molecular formula C88H98BrN7O14 and a molecular weight of 1557.69 g/mol. Its IUPAC name is tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid.

Molecular Properties

Compound Nametert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
PubChem CID161259450
Molecular FormulaC88H98BrN7O14
Molecular Weight1557.69 g/mol
Exact Mass1555.64
IUPAC Nametert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
SMILESCCOc1ccc(CBr)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C.CCOc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(CN2CCNCC2)ccc1O
InChIInChI=1S/C36H45N3O6.C27H28BrNO4.C25H25N3O4/c1-8-43-31-17-14-25(24-38-18-20-39(21-19-38)34(42)45-36(5,6)7)22-29(31)32(40)37-30-23-27(26-12-10-9-11-13-26)15-16-28(30)33(41)44-35(2,3)4;1-5-32-24-14-11-18(17-28)15-22(24)25(30)29-23-16-20(19-9-7-6-8-10-19)12-13-21(23)26(31)33-27(2,3)4;29-23-9-6-17(16-28-12-10-26-11-13-28)14-21(23)24(30)27-22-15-19(7-8-20(22)25(31)32)18-4-2-1-3-5-18/h9-17,22-23H,8,18-21,24H2,1-7H3,(H,37,40);6-16H,5,17H2,1-4H3,(H,29,30);1-9,14-15,26,29H,10-13,16H2,(H,27,30)(H,31,32)
InChIKeyVCJAJGXOUDDPJE-UHFFFAOYSA-N
XLogP17.28
TPSA263.94 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001557.69
LogP ≤ 517.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid with MolForge

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Related Compounds

tert-butyl 4-[2-[4-hydroxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]ethyl]piperazine-1-carboxylate
CID 58508746
tert-butyl 2-[[2-(methoxymethoxy)-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoate
CID 66990856
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid
CID 58508844
2-[[2-hydroxy-5-(piperidin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 58508690
2-[[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227174
2-[[5-[(4-aminopiperidin-1-yl)methyl]-2-hydroxybenzoyl]amino]-4-phenylbenzoic acid
CID 58508901
2-[[2-hydroxy-5-(morpholin-4-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid
CID 87227519
tert-butyl 2-[[5-(bromomethoxy)-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 142764678
tert-butyl 2-[[5-[2-(4-methylpiperazin-1-yl)ethoxy]-2-phenylmethoxybenzoyl]amino]-4-phenylbenzoate
CID 66990822
2-[[2-hydroxy-5-(2-piperazin-1-ylethoxy)benzoyl]amino]-4-phenylbenzoic acid;methanesulfonic acid
CID 87227143
4-(bromomethyl)benzoic acid;tert-butyl piperazine-1-carboxylate;4-(piperazin-1-ylmethyl)benzoic acid
CID 159200744
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid?
The IUPAC name of tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid (CID 161259450) is tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid.
What is the SMILES notation for tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid?
The canonical SMILES for tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid is CCOc1ccc(CBr)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C.CCOc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1C(=O)Nc1cc(-c2ccccc2)ccc1C(=O)OC(C)(C)C.O=C(Nc1cc(-c2ccccc2)ccc1C(=O)O)c1cc(CN2CCNCC2)ccc1O.
What is the InChIKey of tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid?
The InChIKey is VCJAJGXOUDDPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O6.C27H28BrNO4.C25H25N3O4/c1-8-43-31-17-14-25(24-38-18-20-39(21-19-38)34(42)45-36(5,6)7)22-29(31)32(40)37-30-23-27(26-12-10-9-11-13-26)15-16-28(30)33(41)44-35(2,3)4;1-5-32-24-14-11-18(17-28)15-22(24)25(30)29-23-16-20(19-9-7-6-8-10-19)12-13-21(23)26(31)33-27(2,3)4;29-23-9-6-17(16-28-12-10-26-11-13-28)14-21(23)24(30)27-22-15-19(7-8-20(22)25(31)32)18-4-2-1-3-5-18/h9-17,22-23H,8,18-21,24H2,1-7H3,(H,37,40);6-16H,5,17H2,1-4H3,(H,29,30);1-9,14-15,26,29H,10-13,16H2,(H,27,30)(H,31,32).
What are the key properties of tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid?
tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid has a molecular weight of 1557.69 g/mol, XLogP of 17.28, 21 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(bromomethyl)-2-ethoxybenzoyl]amino]-4-phenylbenzoate;tert-butyl 4-[[4-ethoxy-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylphenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate;2-[[2-hydroxy-5-(piperazin-1-ylmethyl)benzoyl]amino]-4-phenylbenzoic acid is sourced from PubChem (CID 161259450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).