tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate

C32H38N2O4 — CID 45280828

IUPACtert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)Cc1ccccc1OCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C32H38N2O4/c1-32(2,3)38-31(36)34(20-19-24-11-5-4-6-12-24)22-27-14-7-8-18-29(27)37-23-25-13-9-17-28(21-25)33-30(35)26-15-10-16-26/h4-9,11-14,17-18,21,26H,10,15-16,19-20,22-23H2,1-3H3,(H,33,35)
InChIKeyDFGAJDKIGNYVNL-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.98
Rot. Bonds10

About tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate

tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate (PubChem CID 45280828) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
PubChem CID45280828
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Nametert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCc1ccccc1)Cc1ccccc1OCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C32H38N2O4/c1-32(2,3)38-31(36)34(20-19-24-11-5-4-6-12-24)22-27-14-7-8-18-29(27)37-23-25-13-9-17-28(21-25)33-30(35)26-15-10-16-26/h4-9,11-14,17-18,21,26H,10,15-16,19-20,22-23H2,1-3H3,(H,33,35)
InChIKeyDFGAJDKIGNYVNL-UHFFFAOYSA-N
XLogP6.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate?
The IUPAC name of tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate (CID 45280828) is tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate is CC(C)(C)OC(=O)N(CCc1ccccc1)Cc1ccccc1OCc1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate?
The InChIKey is DFGAJDKIGNYVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-32(2,3)38-31(36)34(20-19-24-11-5-4-6-12-24)22-27-14-7-8-18-29(27)37-23-25-13-9-17-28(21-25)33-30(35)26-15-10-16-26/h4-9,11-14,17-18,21,26H,10,15-16,19-20,22-23H2,1-3H3,(H,33,35).
What are the key properties of tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate?
tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate has a molecular weight of 514.67 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[3-(cyclobutanecarbonylamino)phenyl]methoxy]phenyl]methyl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 45280828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).