tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate

C21H26N4O3S — CID 67236225

IUPACtert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H26N4O3S/c1-21(2,3)28-20(27)25-17(13-14-7-6-12-29-14)19(26)22-11-10-18-23-15-8-4-5-9-16(15)24-18/h4-9,12,17H,10-11,13H2,1-3H3,(H,22,26)(H,23,24)(H,25,27)/t17-/m0/s1
InChIKeyHVSLEKYMGCOCDK-KRWDZBQOSA-N
MW414.53 g/mol
LogP3.42
Rot. Bonds7

About tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (PubChem CID 67236225) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
PubChem CID67236225
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Nametert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H26N4O3S/c1-21(2,3)28-20(27)25-17(13-14-7-6-12-29-14)19(26)22-11-10-18-23-15-8-4-5-9-16(15)24-18/h4-9,12,17H,10-11,13H2,1-3H3,(H,22,26)(H,23,24)(H,25,27)/t17-/m0/s1
InChIKeyHVSLEKYMGCOCDK-KRWDZBQOSA-N
XLogP3.42
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(1H-benzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15176993
tert-butyl N-[(2S)-1-(methylamino)-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate
CID 138483385
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-thiophen-2-ylpropanamide
CID 17417855
N-[(2R)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 27161634
N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 42919417
tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887055
(2S)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835126
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 165439016
tert-butyl N-[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 67747066
tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884978
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
2-(1H-benzimidazol-2-yl)-N-(thiophen-2-ylmethyl)ethanamine
CID 66526955

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate (CID 67236225) is tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccs1)C(=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
The InChIKey is HVSLEKYMGCOCDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-21(2,3)28-20(27)25-17(13-14-7-6-12-29-14)19(26)22-11-10-18-23-15-8-4-5-9-16(15)24-18/h4-9,12,17H,10-11,13H2,1-3H3,(H,22,26)(H,23,24)(H,25,27)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate has a molecular weight of 414.53 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-(1H-benzimidazol-2-yl)ethylamino]-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamate is sourced from PubChem (CID 67236225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).