tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate

C32H31N5O5 — CID 118213030

About tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate

tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate (PubChem CID 118213030) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate
• PubChem CID: 118213030
• Molecular Formula: C32H31N5O5
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.23
• IUPAC Name: tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1noc2ccc(CNC(=O)c3cncc(Cc4ccc(Cc5ccc[nH]c5=O)cc4)c3)cc12
• InChI: InChI=1S/C32H31N5O5/c1-32(2,3)41-31(40)36-28-26-16-22(10-11-27(26)42-37-28)18-35-30(39)25-15-23(17-33-19-25)13-20-6-8-21(9-7-20)14-24-5-4-12-34-29(24)38/h4-12,15-17,19H,13-14,18H2,1-3H3,(H,34,38)(H,35,39)(H,36,37,40)
• InChIKey: VJLIJQODDGVJBM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 139.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate (CID 118213030) is tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate is CC(C)(C)OC(=O)Nc1noc2ccc(CNC(=O)c3cncc(Cc4ccc(Cc5ccc[nH]c5=O)cc4)c3)cc12.

What is the InChIKey of tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate?

The InChIKey is VJLIJQODDGVJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5/c1-32(2,3)41-31(40)36-28-26-16-22(10-11-27(26)42-37-28)18-35-30(39)25-15-23(17-33-19-25)13-20-6-8-21(9-7-20)14-24-5-4-12-34-29(24)38/h4-12,15-17,19H,13-14,18H2,1-3H3,(H,34,38)(H,35,39)(H,36,37,40).

What are the key properties of tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate?

tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate has a molecular weight of 565.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carbonyl]amino]methyl]-1,2-benzoxazol-3-yl]carbamate is sourced from PubChem (CID 118213030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).