tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate

C31H41ClF3NO6S — CID 67287187

About tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate

tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate (PubChem CID 67287187) has the molecular formula C31H41ClF3NO6S and a molecular weight of 648.18 g/mol. Its IUPAC name is tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate
• PubChem CID: 67287187
• Molecular Formula: C31H41ClF3NO6S
• Molecular Weight: 648.18 g/mol
• Exact Mass: 647.23
• IUPAC Name: tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate
• SMILES: CCCCC(CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC(=O)OC(C)(C)C)cc1Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H41ClF3NO6S/c1-8-9-15-30(19-37,36-26(38)41-28(2,3)4)16-14-20-10-12-22(18-23(20)32)43-25-17-21(31(33,34)35)11-13-24(25)40-27(39)42-29(5,6)7/h10-13,17-18,37H,8-9,14-16,19H2,1-7H3,(H,36,38)
• InChIKey: MTWQQYDTGXLEMM-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.18
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?

The IUPAC name of tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate (CID 67287187) is tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate.

What is the SMILES notation for tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?

The canonical SMILES for tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate is CCCCC(CO)(CCc1ccc(Sc2cc(C(F)(F)F)ccc2OC(=O)OC(C)(C)C)cc1Cl)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?

The InChIKey is MTWQQYDTGXLEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClF3NO6S/c1-8-9-15-30(19-37,36-26(38)41-28(2,3)4)16-14-20-10-12-22(18-23(20)32)43-25-17-21(31(33,34)35)11-13-24(25)40-27(39)42-29(5,6)7/h10-13,17-18,37H,8-9,14-16,19H2,1-7H3,(H,36,38).

What are the key properties of tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate?

tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate has a molecular weight of 648.18 g/mol, XLogP of 9.20, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[3-chloro-4-[3-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]phenyl]sulfanyl-4-(trifluoromethyl)phenyl] carbonate is sourced from PubChem (CID 67287187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).