tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate

C22H38N2O3S — CID 18654697

IUPACtert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
SMILESCCCCCN(CCCCC)C(=O)[C@@H](Cc1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O3S/c1-6-8-10-14-24(15-11-9-7-2)20(25)19(17-18-13-12-16-28-18)23-21(26)27-22(3,4)5/h12-13,16,19H,6-11,14-15,17H2,1-5H3,(H,23,26)/t19-/m1/s1
InChIKeyXSEUNZAVLUXMGB-LJQANCHMSA-N
MW410.62 g/mol
LogP5.39
Rot. Bonds12

About tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (PubChem CID 18654697) has the molecular formula C22H38N2O3S and a molecular weight of 410.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
PubChem CID18654697
Molecular FormulaC22H38N2O3S
Molecular Weight410.62 g/mol
Exact Mass410.26
IUPAC Nametert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
SMILESCCCCCN(CCCCC)C(=O)[C@@H](Cc1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O3S/c1-6-8-10-14-24(15-11-9-7-2)20(25)19(17-18-13-12-16-28-18)23-21(26)27-22(3,4)5/h12-13,16,19H,6-11,14-15,17H2,1-5H3,(H,23,26)/t19-/m1/s1
InChIKeyXSEUNZAVLUXMGB-LJQANCHMSA-N
XLogP5.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.62
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(thiophen-3-yl)ethyl]carbamate
CID 11544076
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(thiophen-2-yl)ethyl]carbamate
CID 11716536
(2S)-2-[5-(dithiolan-3-yl)pentanoylamino]-N-[(2S)-4-(ethylamino)-3,4-dioxo-1-thiophen-2-ylbutan-2-yl]-3-methylbutanamide
CID 44405295
(5Z,8Z,11Z,14Z)-N-(1-thiophen-2-ylpropan-2-yl)icosa-5,8,11,14-tetraenamide
CID 10928080
2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-yl]carbamate
CID 11406824
(S)-2-amino-N-(cyanomethyl)-3-(thiophen-2-yl)propanamide
CID 46883395
(S)-2-amino-N-((S)-1-cyano-2-methylpropyl)-3-(thiophen-2-yl)propanamide
CID 46883396
N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-thiophen-2-ylpropan-2-yl]decanamide
CID 122193069
(S)-tert-butyl 1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-ylcarbamate
CID 44375810
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-thiophen-2-ylpropanamide
CID 53523931
(S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-thiophen-2-yl-propionamide
CID 44299733
((S)-1-{(S)-5-Amino-1-[(S)-1-((S)-1-carbamoyl-2-thiophen-2-yl-ethylcarbamoyl)-ethylcarbamoyl]-pentylcarbamoyl}-2-phenyl-ethyl)-carbamic acid ethyl ester
CID 44317129

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (CID 18654697) is tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate is CCCCCN(CCCCC)C(=O)[C@@H](Cc1cccs1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The InChIKey is XSEUNZAVLUXMGB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H38N2O3S/c1-6-8-10-14-24(15-11-9-7-2)20(25)19(17-18-13-12-16-28-18)23-21(26)27-22(3,4)5/h12-13,16,19H,6-11,14-15,17H2,1-5H3,(H,23,26)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate has a molecular weight of 410.62 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(dipentylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate is sourced from PubChem (CID 18654697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).