tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

C26H33N5O5 — CID 15955063

IUPACtert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N(CCC(C)C)C(=O)NCc3ccccn3)oc(=O)c12
InChIInChI=1S/C26H33N5O5/c1-16(2)12-14-31(23(33)28-15-18-9-7-8-13-27-18)24-29-20-11-10-19(17(3)21(20)22(32)35-24)30-25(34)36-26(4,5)6/h7-11,13,16H,12,14-15H2,1-6H3,(H,28,33)(H,30,34)
InChIKeyUEPXGFBTPRZMQN-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.00
Rot. Bonds7

About tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955063) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
PubChem CID15955063
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Nametert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N(CCC(C)C)C(=O)NCc3ccccn3)oc(=O)c12
InChIInChI=1S/C26H33N5O5/c1-16(2)12-14-31(23(33)28-15-18-9-7-8-13-27-18)24-29-20-11-10-19(17(3)21(20)22(32)35-24)30-25(34)36-26(4,5)6/h7-11,13,16H,12,14-15H2,1-6H3,(H,28,33)(H,30,34)
InChIKeyUEPXGFBTPRZMQN-UHFFFAOYSA-N
XLogP5.00
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 15955063) is tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N(CCC(C)C)C(=O)NCc3ccccn3)oc(=O)c12.
What is the InChIKey of tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The InChIKey is UEPXGFBTPRZMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-16(2)12-14-31(23(33)28-15-18-9-7-8-13-27-18)24-29-20-11-10-19(17(3)21(20)22(32)35-24)30-25(34)36-26(4,5)6/h7-11,13,16H,12,14-15H2,1-6H3,(H,28,33)(H,30,34).
What are the key properties of tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 495.58 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methyl-2-[3-methylbutyl(pyridin-2-ylmethylcarbamoyl)amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).