[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid

C22H30F3N3O5S3 — CID 175377998

IUPAC[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CCCCNS(=O)(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C22H30F3N3O5S3/c1-21(2,3)28(20(30)31)18(10-4-5-11-26-36(32,33)22(23,24)25)19(29)27(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,30,31)
InChIKeyXCOSYCWTHJCJLF-UHFFFAOYSA-N
MW569.69 g/mol
LogP5.09
Rot. Bonds12

About [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid

[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid (PubChem CID 175377998) has the molecular formula C22H30F3N3O5S3 and a molecular weight of 569.69 g/mol. Its IUPAC name is [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid
PubChem CID175377998
Molecular FormulaC22H30F3N3O5S3
Molecular Weight569.69 g/mol
Exact Mass569.13
IUPAC Name[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CCCCNS(=O)(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C22H30F3N3O5S3/c1-21(2,3)28(20(30)31)18(10-4-5-11-26-36(32,33)22(23,24)25)19(29)27(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,30,31)
InChIKeyXCOSYCWTHJCJLF-UHFFFAOYSA-N
XLogP5.09
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 55.09
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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Related Compounds

[6-(benzylsulfonylamino)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-tert-butylcarbamic acid
CID 175290773
(2S)-2-[benzenesulfonyl(ethenyl)amino]-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 152783987
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(thiophen-2-ylsulfonylamino)hexan-2-yl]carbamate
CID 140616755
2,2,2-trifluoro-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 62490776
tert-butyl N-[(2S)-6-(benzylcarbamoyloxy)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]-N-methylcarbamate
CID 123909548
(2S)-2-amino-N,N-bis(thiophen-2-ylmethyl)propanamide;hydrochloride
CID 119271759
tert-butyl N-[(2R)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxohexan-2-yl]carbamate
CID 140616777
N-[1-[ethyl(thiophen-2-ylmethyl)amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 134019558
2-bromo-3-methyl-N,N-bis(thiophen-2-ylmethyl)butanamide
CID 60953324
N-benzyl-2-[tert-butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060276
[(5S)-6-[butyl(thiophen-2-ylmethyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113494
2-(methylcarbamoylamino)-N,N-bis(thiophen-2-ylmethyl)hexanamide
CID 76534196

Frequently Asked Questions

What is the IUPAC name of [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid (CID 175377998) is [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C(CCCCNS(=O)(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid?
The InChIKey is XCOSYCWTHJCJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O5S3/c1-21(2,3)28(20(30)31)18(10-4-5-11-26-36(32,33)22(23,24)25)19(29)27(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,30,31).
What are the key properties of [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid?
[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid has a molecular weight of 569.69 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-(trifluoromethylsulfonylamino)hexan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 175377998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).