tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid

C43H44N4O8 — CID 70132915

IUPACtert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1.CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H24N2O3.C19H20N2O5/c1-24(2,3)29-23(28)26-19-15-13-18(14-16-19)25-22(27)21-12-8-7-11-20(21)17-9-5-4-6-10-17;1-19(2,3)26-18(25)21-13-10-8-12(9-11-13)20-16(22)14-6-4-5-7-15(14)17(23)24/h4-16H,1-3H3,(H,25,27)(H,26,28);4-11H,1-3H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyYJHYFLLXUMNQED-UHFFFAOYSA-N
MW744.85 g/mol
LogP9.94
Rot. Bonds8

About tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid

tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid (PubChem CID 70132915) has the molecular formula C43H44N4O8 and a molecular weight of 744.85 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
PubChem CID70132915
Molecular FormulaC43H44N4O8
Molecular Weight744.85 g/mol
Exact Mass744.32
IUPAC Nametert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1.CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H24N2O3.C19H20N2O5/c1-24(2,3)29-23(28)26-19-15-13-18(14-16-19)25-22(27)21-12-8-7-11-20(21)17-9-5-4-6-10-17;1-19(2,3)26-18(25)21-13-10-8-12(9-11-13)20-16(22)14-6-4-5-7-15(14)17(23)24/h4-16H,1-3H3,(H,25,27)(H,26,28);4-11H,1-3H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyYJHYFLLXUMNQED-UHFFFAOYSA-N
XLogP9.94
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 59.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid?
The IUPAC name of tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid (CID 70132915) is tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid is CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1.CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid?
The InChIKey is YJHYFLLXUMNQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3.C19H20N2O5/c1-24(2,3)29-23(28)26-19-15-13-18(14-16-19)25-22(27)21-12-8-7-11-20(21)17-9-5-4-6-10-17;1-19(2,3)26-18(25)21-13-10-8-12(9-11-13)20-16(22)14-6-4-5-7-15(14)17(23)24/h4-16H,1-3H3,(H,25,27)(H,26,28);4-11H,1-3H3,(H,20,22)(H,21,25)(H,23,24).
What are the key properties of tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid?
tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid has a molecular weight of 744.85 g/mol, XLogP of 9.94, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 70132915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).