tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate

C20H28N4O2 — CID 166454293

IUPACtert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate
SMILESC#Cc1cccc2nc(N)n([C@@H](C)CCCCNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H28N4O2/c1-6-15-11-9-12-16-17(15)24(18(21)23-16)14(2)10-7-8-13-22-19(25)26-20(3,4)5/h1,9,11-12,14H,7-8,10,13H2,2-5H3,(H2,21,23)(H,22,25)/t14-/m0/s1
InChIKeyJGPGMTMVAVGPIN-AWEZNQCLSA-N
MW356.47 g/mol
LogP3.86
Rot. Bonds6

About tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate

tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate (PubChem CID 166454293) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate
PubChem CID166454293
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Nametert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate
SMILESC#Cc1cccc2nc(N)n([C@@H](C)CCCCNC(=O)OC(C)(C)C)c12
InChIInChI=1S/C20H28N4O2/c1-6-15-11-9-12-16-17(15)24(18(21)23-16)14(2)10-7-8-13-22-19(25)26-20(3,4)5/h1,9,11-12,14H,7-8,10,13H2,2-5H3,(H2,21,23)(H,22,25)/t14-/m0/s1
InChIKeyJGPGMTMVAVGPIN-AWEZNQCLSA-N
XLogP3.86
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]hexyl]carbamate
CID 166454492
1-(6-aminohexan-2-yl)-7-ethynylbenzimidazol-2-amine
CID 170945622
tert-butyl N-[5-[2-amino-7-(2-oxopiperidin-3-yl)benzimidazol-1-yl]hexyl]carbamate
CID 166454344
methyl 2-amino-6-bromo-3-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 166454238
methyl 2-amino-6-bromo-3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazole-4-carboxylate
CID 175521000
tert-butyl N-[5-[2-amino-7-(dimethylcarbamoyl)benzimidazol-1-yl]-4-methylpentyl]carbamate
CID 166454230
methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzimidazole-4-carboxylate
CID 166454449
tert-butyl 3-[[7-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-1-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]benzimidazol-2-yl]carbamoyl]benzoate
CID 166454510
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate (CID 166454293) is tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate is C#Cc1cccc2nc(N)n([C@@H](C)CCCCNC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate?
The InChIKey is JGPGMTMVAVGPIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-6-15-11-9-12-16-17(15)24(18(21)23-16)14(2)10-7-8-13-22-19(25)26-20(3,4)5/h1,9,11-12,14H,7-8,10,13H2,2-5H3,(H2,21,23)(H,22,25)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate?
tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate has a molecular weight of 356.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-(2-amino-7-ethynylbenzimidazol-1-yl)hexyl]carbamate is sourced from PubChem (CID 166454293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).