tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate

C31H31N5O5 — CID 90781480

IUPACtert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(COC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C31H31N5O5/c1-31(2,3)41-30(39)35-26-16-15-25(23-9-5-4-6-10-23)34-27(26)36-28(37)24-13-11-21(12-14-24)20-40-29(38)33-19-22-8-7-17-32-18-22/h4-18H,19-20H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37)
InChIKeyAYBJZRCFVGQIFG-UHFFFAOYSA-N
MW553.62 g/mol
LogP6.17
Rot. Bonds8

About tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate

tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate (PubChem CID 90781480) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate
PubChem CID90781480
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Nametert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(COC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C31H31N5O5/c1-31(2,3)41-30(39)35-26-16-15-25(23-9-5-4-6-10-23)34-27(26)36-28(37)24-13-11-21(12-14-24)20-40-29(38)33-19-22-8-7-17-32-18-22/h4-18H,19-20H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37)
InChIKeyAYBJZRCFVGQIFG-UHFFFAOYSA-N
XLogP6.17
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate (CID 90781480) is tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(COC(=O)NCc2cccnc2)cc1.
What is the InChIKey of tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate?
The InChIKey is AYBJZRCFVGQIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-31(2,3)41-30(39)35-26-16-15-25(23-9-5-4-6-10-23)34-27(26)36-28(37)24-13-11-21(12-14-24)20-40-29(38)33-19-22-8-7-17-32-18-22/h4-18H,19-20H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37).
What are the key properties of tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate?
tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate has a molecular weight of 553.62 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate is sourced from PubChem (CID 90781480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).