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

C23H30F3N3O4S2 — CID 123324481

IUPACtert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C23H30F3N3O4S2/c1-22(2,3)33-21(32)28-18(10-4-5-11-27-20(31)23(24,25)26)19(30)29(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,28,32)/t18-/m0/s1
InChIKeyDXROPMQTNJUYHS-SFHVURJKSA-N
MW533.64 g/mol
LogP5.08
Rot. Bonds11

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

tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate (PubChem CID 123324481) has the molecular formula C23H30F3N3O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate
PubChem CID123324481
Molecular FormulaC23H30F3N3O4S2
Molecular Weight533.64 g/mol
Exact Mass533.16
IUPAC Nametert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C23H30F3N3O4S2/c1-22(2,3)33-21(32)28-18(10-4-5-11-27-20(31)23(24,25)26)19(30)29(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,28,32)/t18-/m0/s1
InChIKeyDXROPMQTNJUYHS-SFHVURJKSA-N
XLogP5.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.08
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

N-cyclopentyl-N~2~-(thiophen-2-ylacetyl)-N~2~-(thiophen-2-ylmethyl)isovalinamide
CID 3242787
N-cyclohexyl-N~2~-(thiophen-2-ylacetyl)-N~2~-(thiophen-2-ylmethyl)isovalinamide
CID 4030882
(S)-tert-butyl 1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-ylcarbamate
CID 44375810
N1-(2-(dimethylamino)-2-(thiophen-2-yl)ethyl)-N2-(thiophen-2-ylmethyl)oxalamide
CID 18589145
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 3153718
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(2-methylpropyl)acetamide
CID 3153735
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 3216564
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-2,2,2-trifluoro-N-(2-methoxyethyl)acetamide
CID 3216619
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-cyclopropyl-2,2,2-trifluoroacetamide
CID 3216620
N-cyclohexyl-2-[(2-fluoroacetyl)-(2-methylpropyl)amino]-2-thiophen-2-ylacetamide
CID 44547684
tert-butyl N-[(2R)-3-(difluoromethoxy)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl]carbamate
CID 57539229
2-[(2-fluoroacetyl)-(2-methylpropyl)amino]-N-hexyl-2-thiophen-2-ylacetamide
CID 67199163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate (CID 123324481) is tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate?
The InChIKey is DXROPMQTNJUYHS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30F3N3O4S2/c1-22(2,3)33-21(32)28-18(10-4-5-11-27-20(31)23(24,25)26)19(30)29(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,28,32)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate has a molecular weight of 533.64 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[bis(thiophen-2-ylmethyl)amino]-1-oxo-6-[(2,2,2-trifluoroacetyl)amino]hexan-2-yl]carbamate is sourced from PubChem (CID 123324481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).