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

C23H30F3N3O4S2 — CID 175290706

IUPAC[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CCCCNC(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C23H30F3N3O4S2/c1-22(2,3)29(21(32)33)18(10-4-5-11-27-20(31)23(24,25)26)19(30)28(14-16-8-6-12-34-16)15-17-9-7-13-35-17/h6-9,12-13,18H,4-5,10-11,14-15H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyQIENNSPULPABDW-UHFFFAOYSA-N
MW533.64 g/mol
LogP5.33
Rot. Bonds11

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

[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid (PubChem CID 175290706) has the molecular formula C23H30F3N3O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid
PubChem CID175290706
Molecular FormulaC23H30F3N3O4S2
Molecular Weight533.64 g/mol
Exact Mass533.16
IUPAC Name[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C(CCCCNC(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C23H30F3N3O4S2/c1-22(2,3)29(21(32)33)18(10-4-5-11-27-20(31)23(24,25)26)19(30)28(14-16-8-6-12-34-16)15-17-9-7-13-35-17/h6-9,12-13,18H,4-5,10-11,14-15H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyQIENNSPULPABDW-UHFFFAOYSA-N
XLogP5.33
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-thiophene-2-carboxylic acid cyclopentylcarbamoylmethyl-thiophen-2-ylmethyl-amide
CID 649773
N-Cyclohexyl-2-[cyclopropyl-(2-thiophen-2-yl-acetyl)-amino]-2-(3-methyl-thiophen-2-yl)-acetamide
CID 652619
N-cyclopentyl-N~2~-(thiophen-2-ylacetyl)-N~2~-(thiophen-2-ylmethyl)isovalinamide
CID 3242787
2-[(2S)-2,6-bis[(2-thiophen-2-ylacetyl)amino]hexanoyl]sulfanylacetic acid
CID 122180368
N~2~-acetyl-N-cyclopentyl-N~2~-(thiophen-2-ylmethyl)isovalinamide
CID 3240904
N-cyclopentyl-1-[(thiophen-2-ylacetyl)(thiophen-2-ylmethyl)amino]cyclohexanecarboxamide
CID 3374468
N-cyclohexyl-N~2~-(thiophen-2-ylacetyl)-N~2~-(thiophen-2-ylmethyl)isovalinamide
CID 4030882
2-[acetyl(thiophen-2-ylmethyl)amino]-N-cyclohexyl-2-methylbutanamide
CID 4535556
N-acetylglycyl-N-cyclopentyl-N~2~-(thiophen-2-ylmethyl)isovalinamide
CID 3888016
N-acetylglycyl-N-cyclohexyl-N~2~-(thiophen-2-ylmethyl)isovalinamide
CID 4432430
N-[2-(dimethylamino)-2-(3-thienyl)ethyl](2-thienyl)acetamide
CID 16931140
N1-(2-(dimethylamino)-2-(thiophen-2-yl)ethyl)-N2-(thiophen-2-ylmethyl)oxalamide
CID 18589145

Frequently Asked Questions

What is the IUPAC name of [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid (CID 175290706) is [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C(CCCCNC(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid?
The InChIKey is QIENNSPULPABDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O4S2/c1-22(2,3)29(21(32)33)18(10-4-5-11-27-20(31)23(24,25)26)19(30)28(14-16-8-6-12-34-16)15-17-9-7-13-35-17/h6-9,12-13,18H,4-5,10-11,14-15H2,1-3H3,(H,27,31)(H,32,33).
What are the key properties of [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid?
[1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid has a molecular weight of 533.64 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 175290706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).