tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate

C24H48N4O6 — CID 54445356

IUPACtert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate
SMILESCCCCC(COC(N)=O)N(CCCCCNC(=O)OC(C)(C)C)C(CCCC)COC(N)=O
InChIInChI=1S/C24H48N4O6/c1-6-8-13-19(17-32-21(25)29)28(20(14-9-7-2)18-33-22(26)30)16-12-10-11-15-27-23(31)34-24(3,4)5/h19-20H,6-18H2,1-5H3,(H2,25,29)(H2,26,30)(H,27,31)
InChIKeyWRCJFVWCSOERGQ-UHFFFAOYSA-N
MW488.67 g/mol
LogP4.29
Rot. Bonds18

About tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate

tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate (PubChem CID 54445356) has the molecular formula C24H48N4O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate
PubChem CID54445356
Molecular FormulaC24H48N4O6
Molecular Weight488.67 g/mol
Exact Mass488.36
IUPAC Nametert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate
SMILESCCCCC(COC(N)=O)N(CCCCCNC(=O)OC(C)(C)C)C(CCCC)COC(N)=O
InChIInChI=1S/C24H48N4O6/c1-6-8-13-19(17-32-21(25)29)28(20(14-9-7-2)18-33-22(26)30)16-12-10-11-15-27-23(31)34-24(3,4)5/h19-20H,6-18H2,1-5H3,(H2,25,29)(H2,26,30)(H,27,31)
InChIKeyWRCJFVWCSOERGQ-UHFFFAOYSA-N
XLogP4.29
TPSA146.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate (CID 54445356) is tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate is CCCCC(COC(N)=O)N(CCCCCNC(=O)OC(C)(C)C)C(CCCC)COC(N)=O.
What is the InChIKey of tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate?
The InChIKey is WRCJFVWCSOERGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N4O6/c1-6-8-13-19(17-32-21(25)29)28(20(14-9-7-2)18-33-22(26)30)16-12-10-11-15-27-23(31)34-24(3,4)5/h19-20H,6-18H2,1-5H3,(H2,25,29)(H2,26,30)(H,27,31).
What are the key properties of tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate?
tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate has a molecular weight of 488.67 g/mol, XLogP of 4.29, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[bis(1-carbamoyloxyhexan-2-yl)amino]pentyl]carbamate is sourced from PubChem (CID 54445356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).