benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate

C32H32N4O5 — CID 59627862

IUPACbenzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H32N4O5/c1-32(2,3)41-31(39)35-27-19-18-26(24-12-8-5-9-13-24)34-28(27)36-29(37)25-16-14-22(15-17-25)20-33-30(38)40-21-23-10-6-4-7-11-23/h4-19H,20-21H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37)
InChIKeyLHJYHHXQZTWTKG-UHFFFAOYSA-N
MW552.63 g/mol
LogP6.77
Rot. Bonds8

About benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate

benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 59627862) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID59627862
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Namebenzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C32H32N4O5/c1-32(2,3)41-31(39)35-27-19-18-26(24-12-8-5-9-13-24)34-28(27)36-29(37)25-16-14-22(15-17-25)20-33-30(38)40-21-23-10-6-4-7-11-23/h4-19H,20-21H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37)
InChIKeyLHJYHHXQZTWTKG-UHFFFAOYSA-N
XLogP6.77
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate (CID 59627862) is benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is LHJYHHXQZTWTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-32(2,3)41-31(39)35-27-19-18-26(24-12-8-5-9-13-24)34-28(27)36-29(37)25-16-14-22(15-17-25)20-33-30(38)40-21-23-10-6-4-7-11-23/h4-19H,20-21H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37).
What are the key properties of benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 552.63 g/mol, XLogP of 6.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59627862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).