[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate

C26H28N4O5 — CID 22668191

IUPAC[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(COC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C26H28N4O5/c1-26(2,3)35-25(33)30-22-9-5-4-8-21(22)29-23(31)20-12-10-18(11-13-20)17-34-24(32)28-16-19-7-6-14-27-15-19/h4-15H,16-17H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyXSQNZHNWHOPSSU-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.11
Rot. Bonds7

About [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate

[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate (PubChem CID 22668191) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
PubChem CID22668191
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(COC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C26H28N4O5/c1-26(2,3)35-25(33)30-22-9-5-4-8-21(22)29-23(31)20-12-10-18(11-13-20)17-34-24(32)28-16-19-7-6-14-27-15-19/h4-15H,16-17H2,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyXSQNZHNWHOPSSU-UHFFFAOYSA-N
XLogP5.11
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
phosphoric acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67397836
pyridin-3-ylmethyl N-[[4-[(2-amino-4-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 10572471
but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67399081
(Z)-but-2-enedioic acid;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 67401386
[4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 66894999
pyridin-3-ylmethyl N-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamate
CID 10990261
tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59627341
pyridin-2-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate
CID 59627339
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
CID 176715043
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;methane;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 160960136

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate (CID 22668191) is [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(COC(=O)NCc2cccnc2)cc1.
What is the InChIKey of [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is XSQNZHNWHOPSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-26(2,3)35-25(33)30-22-9-5-4-8-21(22)29-23(31)20-12-10-18(11-13-20)17-34-24(32)28-16-19-7-6-14-27-15-19/h4-15H,16-17H2,1-3H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate?
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 476.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 22668191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).