Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate

C₃₅H₄₂F₂N₄O₆ — CID 152874952

About Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate

Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate (PubChem CID 152874952) has the molecular formula C₃₅H₄₂F₂N₄O₆ and a molecular weight of 652.74 g/mol. Its IUPAC name is tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate
• PubChem CID: 152874952
• Molecular Formula: C₃₅H₄₂F₂N₄O₆
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.31
• IUPAC Name: tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate
• SMILES: C=CCC[C@H](C)CN(C(=O)OC(C)(C)C)n1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)NCC
• InChI: InChI=1S/C35H42F2N4O6/c1-7-9-13-23(3)20-41(34(45)47-35(4,5)6)40-21-27(32(43)39-19-25-16-17-26(36)18-28(25)37)30(42)31(29(40)33(44)38-8-2)46-22-24-14-11-10-12-15-24/h7,10-12,14-18,21,23H,1,8-9,13,19-20,22H2,2-6H3,(H,38,44)(H,39,43)/t23-/m0/s1
• InChIKey: UADKBPBOYKXVPC-QHCPKHFHSA-N
• XLogP: 5.86
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate?

The IUPAC name of Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate (CID 152874952) is tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate.

What is the SMILES notation for Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate?

The canonical SMILES for Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate is C=CCC[C@H](C)CN(C(=O)OC(C)(C)C)n1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)NCC.

What is the InChIKey of Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate?

The InChIKey is UADKBPBOYKXVPC-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H42F2N4O6/c1-7-9-13-23(3)20-41(34(45)47-35(4,5)6)40-21-27(32(43)39-19-25-16-17-26(36)18-28(25)37)30(42)31(29(40)33(44)38-8-2)46-22-24-14-11-10-12-15-24/h7,10-12,14-18,21,23H,1,8-9,13,19-20,22H2,2-6H3,(H,38,44)(H,39,43)/t23-/m0/s1.

What are the key properties of Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate?

Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate has a molecular weight of 652.74 g/mol, XLogP of 5.86, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate is sourced from PubChem (CID 152874952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 152874952 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.