tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate

C30H59N3O8 — CID 166661703

IUPACtert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate
SMILESC=C(C)COCCOCCOCCOCCN(CCCCNC(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H59N3O8/c1-26(2)25-39-24-23-38-22-21-37-20-19-36-18-17-33(15-11-9-13-31-27(34)40-29(3,4)5)16-12-10-14-32-28(35)41-30(6,7)8/h1,9-25H2,2-8H3,(H,31,34)(H,32,35)
InChIKeyNYABNZDAWPFWDD-UHFFFAOYSA-N
MW589.82 g/mol
LogP4.54
Rot. Bonds24

About tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate

tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate (PubChem CID 166661703) has the molecular formula C30H59N3O8 and a molecular weight of 589.82 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate
PubChem CID166661703
Molecular FormulaC30H59N3O8
Molecular Weight589.82 g/mol
Exact Mass589.43
IUPAC Nametert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate
SMILESC=C(C)COCCOCCOCCOCCN(CCCCNC(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H59N3O8/c1-26(2)25-39-24-23-38-22-21-37-20-19-36-18-17-33(15-11-9-13-31-27(34)40-29(3,4)5)16-12-10-14-32-28(35)41-30(6,7)8/h1,9-25H2,2-8H3,(H,31,34)(H,32,35)
InChIKeyNYABNZDAWPFWDD-UHFFFAOYSA-N
XLogP4.54
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.82
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate (CID 166661703) is tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate is C=C(C)COCCOCCOCCOCCN(CCCCNC(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate?
The InChIKey is NYABNZDAWPFWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N3O8/c1-26(2)25-39-24-23-38-22-21-37-20-19-36-18-17-33(15-11-9-13-31-27(34)40-29(3,4)5)16-12-10-14-32-28(35)41-30(6,7)8/h1,9-25H2,2-8H3,(H,31,34)(H,32,35).
What are the key properties of tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate?
tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate has a molecular weight of 589.82 g/mol, XLogP of 4.54, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[2-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]butyl]carbamate is sourced from PubChem (CID 166661703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).