tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate

C29H40F3N3O5 — CID 158196920

About tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate

tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 158196920) has the molecular formula C29H40F3N3O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate
• PubChem CID: 158196920
• Molecular Formula: C29H40F3N3O5
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.29
• IUPAC Name: tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCc1cc(Oc2ccc(N)cc2CCCNC(=O)OC(C)(C)C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H40F3N3O5/c1-27(2,3)39-25(36)34-13-7-9-19-15-21(29(30,31)32)18-23(16-19)38-24-12-11-22(33)17-20(24)10-8-14-35-26(37)40-28(4,5)6/h11-12,15-18H,7-10,13-14,33H2,1-6H3,(H,34,36)(H,35,37)
• InChIKey: IZQYGSMAMBIODQ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 111.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate (CID 158196920) is tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cc(Oc2ccc(N)cc2CCCNC(=O)OC(C)(C)C)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate?

The InChIKey is IZQYGSMAMBIODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40F3N3O5/c1-27(2,3)39-25(36)34-13-7-9-19-15-21(29(30,31)32)18-23(16-19)38-24-12-11-22(33)17-20(24)10-8-14-35-26(37)40-28(4,5)6/h11-12,15-18H,7-10,13-14,33H2,1-6H3,(H,34,36)(H,35,37).

What are the key properties of tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate?

tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 567.65 g/mol, XLogP of 6.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 158196920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).