tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate

C20H41N3O4 — CID 122549902

IUPACtert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H41N3O4/c1-19(2,3)26-17(24)22-15-11-7-9-13-21-14-10-8-12-16-23-18(25)27-20(4,5)6/h21H,7-16H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyVDYJNXJUBNVXID-UHFFFAOYSA-N
MW387.57 g/mol
LogP3.97
Rot. Bonds12

About tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate

tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate (PubChem CID 122549902) has the molecular formula C20H41N3O4 and a molecular weight of 387.57 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate
PubChem CID122549902
Molecular FormulaC20H41N3O4
Molecular Weight387.57 g/mol
Exact Mass387.31
IUPAC Nametert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H41N3O4/c1-19(2,3)26-17(24)22-15-11-7-9-13-21-14-10-8-12-16-23-18(25)27-20(4,5)6/h21H,7-16H2,1-6H3,(H,22,24)(H,23,25)
InChIKeyVDYJNXJUBNVXID-UHFFFAOYSA-N
XLogP3.97
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate (CID 122549902) is tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCNCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate?
The InChIKey is VDYJNXJUBNVXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N3O4/c1-19(2,3)26-17(24)22-15-11-7-9-13-21-14-10-8-12-16-23-18(25)27-20(4,5)6/h21H,7-16H2,1-6H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate?
tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate has a molecular weight of 387.57 g/mol, XLogP of 3.97, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]pentyl]carbamate is sourced from PubChem (CID 122549902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).