1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate

C33H42FN3O7S2 — CID 139484905

About 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate

1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate (PubChem CID 139484905) has the molecular formula C33H42FN3O7S2 and a molecular weight of 675.85 g/mol. Its IUPAC name is 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate
• PubChem CID: 139484905
• Molecular Formula: C33H42FN3O7S2
• Molecular Weight: 675.85 g/mol
• Exact Mass: 675.24
• IUPAC Name: 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate
• SMILES: CC(c1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)NS(=O)C(C)(C)C)c1)S(=O)(=O)COC(=O)NC(C)(C)C
• InChI: InChI=1S/C33H42FN3O7S2/c1-20(36-45(41)33(6,7)8)26-17-29(38)37(9)18-28(26)27-16-23(12-15-25(27)30(39)22-10-13-24(34)14-11-22)21(2)46(42,43)19-44-31(40)35-32(3,4)5/h10-18,20-21,36H,19H2,1-9H3,(H,35,40)/t20-,21?,45?/m0/s1
• InChIKey: ZLCHWFJTCJEBAY-OGUXVNAHSA-N
• XLogP: 5.49
• TPSA: 140.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.85
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate?

The IUPAC name of 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate (CID 139484905) is 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate.

What is the SMILES notation for 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate?

The canonical SMILES for 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate is CC(c1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)NS(=O)C(C)(C)C)c1)S(=O)(=O)COC(=O)NC(C)(C)C.

What is the InChIKey of 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate?

The InChIKey is ZLCHWFJTCJEBAY-OGUXVNAHSA-N. The full InChI is InChI=1S/C33H42FN3O7S2/c1-20(36-45(41)33(6,7)8)26-17-29(38)37(9)18-28(26)27-16-23(12-15-25(27)30(39)22-10-13-24(34)14-11-22)21(2)46(42,43)19-44-31(40)35-32(3,4)5/h10-18,20-21,36H,19H2,1-9H3,(H,35,40)/t20-,21?,45?/m0/s1.

What are the key properties of 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate?

1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate has a molecular weight of 675.85 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate is sourced from PubChem (CID 139484905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).