tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate

C32H37N3O6 — CID 102519142

About tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate

tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate (PubChem CID 102519142) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate
• PubChem CID: 102519142
• Molecular Formula: C32H37N3O6
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.27
• IUPAC Name: tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(C(=O)CC(CC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)c2ccccn2)cc1
• InChI: InChI=1S/C32H37N3O6/c1-31(2,3)40-29(38)34-24-14-10-21(11-15-24)27(36)19-23(26-9-7-8-18-33-26)20-28(37)22-12-16-25(17-13-22)35-30(39)41-32(4,5)6/h7-18,23H,19-20H2,1-6H3,(H,34,38)(H,35,39)
• InChIKey: CZMRGNZZMLIHBJ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate (CID 102519142) is tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)CC(CC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)c2ccccn2)cc1.

What is the InChIKey of tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate?

The InChIKey is CZMRGNZZMLIHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O6/c1-31(2,3)40-29(38)34-24-14-10-21(11-15-24)27(36)19-23(26-9-7-8-18-33-26)20-28(37)22-12-16-25(17-13-22)35-30(39)41-32(4,5)6/h7-18,23H,19-20H2,1-6H3,(H,34,38)(H,35,39).

What are the key properties of tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate?

tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate has a molecular weight of 559.66 g/mol, XLogP of 7.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxo-3-pyridin-2-ylpentanoyl]phenyl]carbamate is sourced from PubChem (CID 102519142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).