tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate

C24H31N3O5 — CID 58930614

IUPACtert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31N3O5/c1-23(2,3)31-21(29)25-15-16-11-13-17(14-12-16)20(28)26-18-9-7-8-10-19(18)27-22(30)32-24(4,5)6/h7-14H,15H2,1-6H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyCPHONPIKBGHTCI-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.31
Rot. Bonds5

About tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58930614) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
PubChem CID58930614
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31N3O5/c1-23(2,3)31-21(29)25-15-16-11-13-17(14-12-16)20(28)26-18-9-7-8-10-19(18)27-22(30)32-24(4,5)6/h7-14H,15H2,1-6H3,(H,25,29)(H,26,28)(H,27,30)
InChIKeyCPHONPIKBGHTCI-UHFFFAOYSA-N
XLogP5.31
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
CID 176715043
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate
CID 46636864
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 22668191
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789
tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733
4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid
CID 163196860
tert-butyl N-[[4-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 26704671
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[2-[[4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001206
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate (CID 58930614) is tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is CPHONPIKBGHTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-23(2,3)31-21(29)25-15-16-11-13-17(14-12-16)20(28)26-18-9-7-8-10-19(18)27-22(30)32-24(4,5)6/h7-14H,15H2,1-6H3,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58930614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).