tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C34H46F3N5O11S — CID 44550012

About tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 44550012) has the molecular formula C34H46F3N5O11S and a molecular weight of 789.83 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
• PubChem CID: 44550012
• Molecular Formula: C34H46F3N5O11S
• Molecular Weight: 789.83 g/mol
• Exact Mass: 789.29
• IUPAC Name: tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)NC(=NCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)OC(C)(C)C)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C34H46F3N5O11S/c1-31(2,3)51-27(43)24(41-54(48,49)23-13-10-12-22(20-23)34(35,36)37)18-21-14-15-26(25(19-21)42(46)47)50-17-11-16-38-28(39-29(44)52-32(4,5)6)40-30(45)53-33(7,8)9/h10,12-15,19-20,24,41H,11,16-18H2,1-9H3,(H2,38,39,40,44,45)/t24-/m0/s1
• InChIKey: OCDGXPZARNXNNJ-DEOSSOPVSA-N
• XLogP: 6.02
• TPSA: 213.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.83
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?

The IUPAC name of tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 44550012) is tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

What is the SMILES notation for tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?

The canonical SMILES for tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is CC(C)(C)OC(=O)NC(=NCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)OC(C)(C)C)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?

The InChIKey is OCDGXPZARNXNNJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H46F3N5O11S/c1-31(2,3)51-27(43)24(41-54(48,49)23-13-10-12-22(20-23)34(35,36)37)18-21-14-15-26(25(19-21)42(46)47)50-17-11-16-38-28(39-29(44)52-32(4,5)6)40-30(45)53-33(7,8)9/h10,12-15,19-20,24,41H,11,16-18H2,1-9H3,(H2,38,39,40,44,45)/t24-/m0/s1.

What are the key properties of tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?

tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 789.83 g/mol, XLogP of 6.02, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[4-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 44550012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).