tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate

C29H32F3N5O6S — CID 68844756

About tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate

tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate (PubChem CID 68844756) has the molecular formula C29H32F3N5O6S and a molecular weight of 635.67 g/mol. Its IUPAC name is tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate
• PubChem CID: 68844756
• Molecular Formula: C29H32F3N5O6S
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.20
• IUPAC Name: tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CCCO)C(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
• InChI: InChI=1S/C29H32F3N5O6S/c1-28(2,3)43-27(41)36-22(7-5-15-38)25(40)37-23-16-18(12-14-33-23)17-44-26-21(6-4-13-34-26)24(39)35-19-8-10-20(11-9-19)42-29(30,31)32/h4,6,8-14,16,22,38H,5,7,15,17H2,1-3H3,(H,35,39)(H,36,41)(H,33,37,40)
• InChIKey: FPKPQRGWSJVWBW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 151.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate (CID 68844756) is tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCO)C(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1.

What is the InChIKey of tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate?

The InChIKey is FPKPQRGWSJVWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O6S/c1-28(2,3)43-27(41)36-22(7-5-15-38)25(40)37-23-16-18(12-14-33-23)17-44-26-21(6-4-13-34-26)24(39)35-19-8-10-20(11-9-19)42-29(30,31)32/h4,6,8-14,16,22,38H,5,7,15,17H2,1-3H3,(H,35,39)(H,36,41)(H,33,37,40).

What are the key properties of tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate?

tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate has a molecular weight of 635.67 g/mol, XLogP of 5.52, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-hydroxy-1-oxo-1-[[4-[[3-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 68844756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).