tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate

C22H29N3O5S — CID 162052619

IUPACtert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate
SMILESC=C(CCCCN(C(=O)SCC)N1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O5S/c1-6-31-21(29)24(25-18(26)16-12-7-8-13-17(16)19(25)27)14-10-9-11-15(2)23-20(28)30-22(3,4)5/h7-8,12-13H,2,6,9-11,14H2,1,3-5H3,(H,23,28)
InChIKeyCJRFGCOIVQLNOF-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.58
Rot. Bonds8

About tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate

tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate (PubChem CID 162052619) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate
PubChem CID162052619
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Nametert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate
SMILESC=C(CCCCN(C(=O)SCC)N1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H29N3O5S/c1-6-31-21(29)24(25-18(26)16-12-7-8-13-17(16)19(25)27)14-10-9-11-15(2)23-20(28)30-22(3,4)5/h7-8,12-13H,2,6,9-11,14H2,1,3-5H3,(H,23,28)
InChIKeyCJRFGCOIVQLNOF-UHFFFAOYSA-N
XLogP4.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]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-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate (CID 162052619) is tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate is C=C(CCCCN(C(=O)SCC)N1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate?
The InChIKey is CJRFGCOIVQLNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-6-31-21(29)24(25-18(26)16-12-7-8-13-17(16)19(25)27)14-10-9-11-15(2)23-20(28)30-22(3,4)5/h7-8,12-13H,2,6,9-11,14H2,1,3-5H3,(H,23,28).
What are the key properties of tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate?
tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate has a molecular weight of 447.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(1,3-dioxoisoindol-2-yl)-ethylsulfanylcarbonylamino]hex-1-en-2-yl]carbamate is sourced from PubChem (CID 162052619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).