tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate

C22H30F3N3O5S3 — CID 146373739

IUPACtert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNS(=O)(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C22H30F3N3O5S3/c1-21(2,3)33-20(30)27-18(10-4-5-11-26-36(31,32)22(23,24)25)19(29)28(14-16-8-6-12-34-16)15-17-9-7-13-35-17/h6-9,12-13,18,26H,4-5,10-11,14-15H2,1-3H3,(H,27,30)
InChIKeyJWFVEHRYULWGRE-UHFFFAOYSA-N
MW569.69 g/mol
LogP4.84
Rot. Bonds12

About tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate

tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate (PubChem CID 146373739) has the molecular formula C22H30F3N3O5S3 and a molecular weight of 569.69 g/mol. Its IUPAC name is tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate
PubChem CID146373739
Molecular FormulaC22H30F3N3O5S3
Molecular Weight569.69 g/mol
Exact Mass569.13
IUPAC Nametert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCCCNS(=O)(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C22H30F3N3O5S3/c1-21(2,3)33-20(30)27-18(10-4-5-11-26-36(31,32)22(23,24)25)19(29)28(14-16-8-6-12-34-16)15-17-9-7-13-35-17/h6-9,12-13,18,26H,4-5,10-11,14-15H2,1-3H3,(H,27,30)
InChIKeyJWFVEHRYULWGRE-UHFFFAOYSA-N
XLogP4.84
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate (CID 146373739) is tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCCCNS(=O)(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate?
The InChIKey is JWFVEHRYULWGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O5S3/c1-21(2,3)33-20(30)27-18(10-4-5-11-26-36(31,32)22(23,24)25)19(29)28(14-16-8-6-12-34-16)15-17-9-7-13-35-17/h6-9,12-13,18,26H,4-5,10-11,14-15H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate?
tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate has a molecular weight of 569.69 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 146373739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).