[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate

C29H35F3N4O8 — CID 135404284

About [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate

[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 135404284) has the molecular formula C29H35F3N4O8 and a molecular weight of 624.61 g/mol. Its IUPAC name is [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 135404284
• Molecular Formula: C29H35F3N4O8
• Molecular Weight: 624.61 g/mol
• Exact Mass: 624.24
• IUPAC Name: [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: CC(C)(C)OC(=O)NC(=Nc1ccc(OC(=O)C(C)(NC(=O)OCc2ccccc2)C(F)(F)F)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H35F3N4O8/c1-26(2,3)43-23(38)34-22(35-24(39)44-27(4,5)6)33-19-13-15-20(16-14-19)42-21(37)28(7,29(30,31)32)36-25(40)41-17-18-11-9-8-10-12-18/h8-16H,17H2,1-7H3,(H,36,40)(H2,33,34,35,38,39)
• InChIKey: WDWPKMFIOWJGKF-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 153.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.61
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate (CID 135404284) is [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)NC(=Nc1ccc(OC(=O)C(C)(NC(=O)OCc2ccccc2)C(F)(F)F)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is WDWPKMFIOWJGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O8/c1-26(2,3)43-23(38)34-22(35-24(39)44-27(4,5)6)33-19-13-15-20(16-14-19)42-21(37)28(7,29(30,31)32)36-25(40)41-17-18-11-9-8-10-12-18/h8-16H,17H2,1-7H3,(H,36,40)(H2,33,34,35,38,39).

What are the key properties of [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?

[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 624.61 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl] 3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 135404284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).