tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate

C26H29N5O4 — CID 159902780

IUPACtert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccncc3)c2)cc1
InChIInChI=1S/C26H29N5O4/c1-26(2,3)35-25(34)29-12-4-5-22(32)18-8-6-17(7-9-18)19-15-21(23(27)30-16-19)24(33)31-20-10-13-28-14-11-20/h6-11,13-16H,4-5,12H2,1-3H3,(H2,27,30)(H,29,34)(H,28,31,33)
InChIKeyNWEFSOURRLKVIV-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.47
Rot. Bonds8

About tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate (PubChem CID 159902780) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate
PubChem CID159902780
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Nametert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccncc3)c2)cc1
InChIInChI=1S/C26H29N5O4/c1-26(2,3)35-25(34)29-12-4-5-22(32)18-8-6-17(7-9-18)19-15-21(23(27)30-16-19)24(33)31-20-10-13-28-14-11-20/h6-11,13-16H,4-5,12H2,1-3H3,(H2,27,30)(H,29,34)(H,28,31,33)
InChIKeyNWEFSOURRLKVIV-UHFFFAOYSA-N
XLogP4.47
TPSA136.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate with MolForge

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Related Compounds

ethyl 4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]benzoate
CID 71061208
2-amino-5-[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]-N-pyridin-4-ylpyridine-3-carboxamide
CID 71061213
tert-butyl N-[4-(6-amino-3-pyridinyl)-4-oxobutyl]carbamate
CID 102539652
[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl] formate
CID 174791748
methyl 4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]-2-fluorobenzoate
CID 71060843
tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
CID 159100091
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
tert-butyl N-[5-(6-methyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539098
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
methyl 4-iodobenzoate;methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]benzoate
CID 158487342
tert-butyl N-[5-[6-(cyclopentylamino)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102540471

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate (CID 159902780) is tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccncc3)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate?
The InChIKey is NWEFSOURRLKVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-26(2,3)35-25(34)29-12-4-5-22(32)18-8-6-17(7-9-18)19-15-21(23(27)30-16-19)24(33)31-20-10-13-28-14-11-20/h6-11,13-16H,4-5,12H2,1-3H3,(H2,27,30)(H,29,34)(H,28,31,33).
What are the key properties of tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate has a molecular weight of 475.55 g/mol, XLogP of 4.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[6-amino-5-(pyridin-4-ylcarbamoyl)-3-pyridinyl]phenyl]-4-oxobutyl]carbamate is sourced from PubChem (CID 159902780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).