tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate

C26H52N2O6 — CID 18920510

IUPACtert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCO)CCCCCCCCN(CCCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C26H52N2O6/c1-25(2,3)33-23(31)27(19-13-15-21-29)17-11-9-7-8-10-12-18-28(20-14-16-22-30)24(32)34-26(4,5)6/h29-30H,7-22H2,1-6H3
InChIKeyZKEGSGNODYIHQA-UHFFFAOYSA-N
MW488.71 g/mol
LogP5.35
Rot. Bonds17

About tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate

tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate (PubChem CID 18920510) has the molecular formula C26H52N2O6 and a molecular weight of 488.71 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
PubChem CID18920510
Molecular FormulaC26H52N2O6
Molecular Weight488.71 g/mol
Exact Mass488.38
IUPAC Nametert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCO)CCCCCCCCN(CCCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C26H52N2O6/c1-25(2,3)33-23(31)27(19-13-15-21-29)17-11-9-7-8-10-12-18-28(20-14-16-22-30)24(32)34-26(4,5)6/h29-30H,7-22H2,1-6H3
InChIKeyZKEGSGNODYIHQA-UHFFFAOYSA-N
XLogP5.35
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate?
The IUPAC name of tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate (CID 18920510) is tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate?
The canonical SMILES for tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate is CC(C)(C)OC(=O)N(CCCCO)CCCCCCCCN(CCCCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate?
The InChIKey is ZKEGSGNODYIHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N2O6/c1-25(2,3)33-23(31)27(19-13-15-21-29)17-11-9-7-8-10-12-18-28(20-14-16-22-30)24(32)34-26(4,5)6/h29-30H,7-22H2,1-6H3.
What are the key properties of tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate?
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate has a molecular weight of 488.71 g/mol, XLogP of 5.35, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate is sourced from PubChem (CID 18920510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).