tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate

C28H30N4O4 — CID 164915461

About tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate (PubChem CID 164915461) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate
• PubChem CID: 164915461
• Molecular Formula: C28H30N4O4
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.23
• IUPAC Name: tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate
• SMILES: CN(C)C(=O)c1cccc(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2-c2noc3ccccc23)n1
• InChI: InChI=1S/C28H30N4O4/c1-28(2,3)35-27(34)30-23(17-18-11-10-15-22(29-18)26(33)32(4)5)19-12-6-7-13-20(19)25-21-14-8-9-16-24(21)36-31-25/h6-16,23H,17H2,1-5H3,(H,30,34)/t23-/m0/s1
• InChIKey: OVXPYUWDXYUUBZ-QHCPKHFHSA-N
• XLogP: 5.40
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate (CID 164915461) is tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate is CN(C)C(=O)c1cccc(C[C@H](NC(=O)OC(C)(C)C)c2ccccc2-c2noc3ccccc23)n1.

What is the InChIKey of tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate?

The InChIKey is OVXPYUWDXYUUBZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-28(2,3)35-27(34)30-23(17-18-11-10-15-22(29-18)26(33)32(4)5)19-12-6-7-13-20(19)25-21-14-8-9-16-24(21)36-31-25/h6-16,23H,17H2,1-5H3,(H,30,34)/t23-/m0/s1.

What are the key properties of tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate?

tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate has a molecular weight of 486.57 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[6-(dimethylcarbamoyl)-2-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 164915461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).