tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C30H42F2N2O7 — CID 171661709

IUPACtert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(OCCOCCOC(CNC(=O)OC(C)(C)C)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C30H42F2N2O7/c1-29(2,3)40-27(35)33-19-25(21-9-7-11-23(31)17-21)38-15-13-37-14-16-39-26(22-10-8-12-24(32)18-22)20-34-28(36)41-30(4,5)6/h7-12,17-18,25-26H,13-16,19-20H2,1-6H3,(H,33,35)(H,34,36)
InChIKeyHQYSIERFJLVSGJ-UHFFFAOYSA-N
MW580.67 g/mol
LogP5.85
Rot. Bonds14

About tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 171661709) has the molecular formula C30H42F2N2O7 and a molecular weight of 580.67 g/mol. Its IUPAC name is tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
PubChem CID171661709
Molecular FormulaC30H42F2N2O7
Molecular Weight580.67 g/mol
Exact Mass580.30
IUPAC Nametert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(OCCOCCOC(CNC(=O)OC(C)(C)C)c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C30H42F2N2O7/c1-29(2,3)40-27(35)33-19-25(21-9-7-11-23(31)17-21)38-15-13-37-14-16-39-26(22-10-8-12-24(32)18-22)20-34-28(36)41-30(4,5)6/h7-12,17-18,25-26H,13-16,19-20H2,1-6H3,(H,33,35)(H,34,36)
InChIKeyHQYSIERFJLVSGJ-UHFFFAOYSA-N
XLogP5.85
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 171661709) is tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCC(OCCOCCOC(CNC(=O)OC(C)(C)C)c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is HQYSIERFJLVSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2N2O7/c1-29(2,3)40-27(35)33-19-25(21-9-7-11-23(31)17-21)38-15-13-37-14-16-39-26(22-10-8-12-24(32)18-22)20-34-28(36)41-30(4,5)6/h7-12,17-18,25-26H,13-16,19-20H2,1-6H3,(H,33,35)(H,34,36).
What are the key properties of tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 580.67 g/mol, XLogP of 5.85, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-fluorophenyl)-2-[2-[2-[1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 171661709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).