tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate

C25H40N4O4S — CID 58513588

IUPACtert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc21
InChIInChI=1S/C25H40N4O4S/c1-24(2,3)16-22-26-20-15-18(9-10-21(20)29(22)14-13-27(7)8)34(31,32)19-11-12-28(17-19)23(30)33-25(4,5)6/h9-10,15,19H,11-14,16-17H2,1-8H3/t19-/m0/s1
InChIKeyWAASKGGDROLQOY-IBGZPJMESA-N
MW492.69 g/mol
LogP3.97
Rot. Bonds6

About tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate

tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate (PubChem CID 58513588) has the molecular formula C25H40N4O4S and a molecular weight of 492.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate
PubChem CID58513588
Molecular FormulaC25H40N4O4S
Molecular Weight492.69 g/mol
Exact Mass492.28
IUPAC Nametert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc21
InChIInChI=1S/C25H40N4O4S/c1-24(2,3)16-22-26-20-15-18(9-10-21(20)29(22)14-13-27(7)8)34(31,32)19-11-12-28(17-19)23(30)33-25(4,5)6/h9-10,15,19H,11-14,16-17H2,1-8H3/t19-/m0/s1
InChIKeyWAASKGGDROLQOY-IBGZPJMESA-N
XLogP3.97
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate
CID 160684475
3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid
CID 91434195
tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate
CID 58513593
(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
CID 46852208
3-[2-(2,2-dimethylpropyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxamide
CID 46851728
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 91192883
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634303
tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate
CID 53425159
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97171142
1-bromo-3-ethylbenzene;tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 145183939
tert-butyl (3R)-3-(3-methylpyrazin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634218

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate (CID 58513588) is tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate is CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)[C@H]3CCN(C(=O)OC(C)(C)C)C3)ccc21.
What is the InChIKey of tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate?
The InChIKey is WAASKGGDROLQOY-IBGZPJMESA-N. The full InChI is InChI=1S/C25H40N4O4S/c1-24(2,3)16-22-26-20-15-18(9-10-21(20)29(22)14-13-27(7)8)34(31,32)19-11-12-28(17-19)23(30)33-25(4,5)6/h9-10,15,19H,11-14,16-17H2,1-8H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate has a molecular weight of 492.69 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58513588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).