tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate

C30H45N3O11 — CID 121448881

IUPACtert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOCCOCCOCCCNC(=O)COc1cccc2c1C(=O)N(C1CCCOOC1)C2=O
InChIInChI=1S/C30H45N3O11/c1-30(2,3)44-29(37)32-12-7-14-39-17-19-40-18-16-38-13-6-11-31-25(34)21-41-24-10-4-9-23-26(24)28(36)33(27(23)35)22-8-5-15-42-43-20-22/h4,9-10,22H,5-8,11-21H2,1-3H3,(H,31,34)(H,32,37)
InChIKeyQXPWJKWSWHVMDL-UHFFFAOYSA-N
MW623.70 g/mol
LogP2.24
Rot. Bonds18

About tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate

tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 121448881) has the molecular formula C30H45N3O11 and a molecular weight of 623.70 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
PubChem CID121448881
Molecular FormulaC30H45N3O11
Molecular Weight623.70 g/mol
Exact Mass623.31
IUPAC Nametert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOCCOCCOCCCNC(=O)COc1cccc2c1C(=O)N(C1CCCOOC1)C2=O
InChIInChI=1S/C30H45N3O11/c1-30(2,3)44-29(37)32-12-7-14-39-17-19-40-18-16-38-13-6-11-31-25(34)21-41-24-10-4-9-23-26(24)28(36)33(27(23)35)22-8-5-15-42-43-20-22/h4,9-10,22H,5-8,11-21H2,1-3H3,(H,31,34)(H,32,37)
InChIKeyQXPWJKWSWHVMDL-UHFFFAOYSA-N
XLogP2.24
TPSA160.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate (CID 121448881) is tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOCCOCCOCCCNC(=O)COc1cccc2c1C(=O)N(C1CCCOOC1)C2=O.
What is the InChIKey of tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?
The InChIKey is QXPWJKWSWHVMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O11/c1-30(2,3)44-29(37)32-12-7-14-39-17-19-40-18-16-38-13-6-11-31-25(34)21-41-24-10-4-9-23-26(24)28(36)33(27(23)35)22-8-5-15-42-43-20-22/h4,9-10,22H,5-8,11-21H2,1-3H3,(H,31,34)(H,32,37).
What are the key properties of tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate?
tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 623.70 g/mol, XLogP of 2.24, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-[2-[3-[[2-[2-(dioxepan-4-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 121448881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).