N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide

C37H52N4O5SSi — CID 172509239

IUPACN-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)CC([C@H](NS(=O)C(C)(C)C)c2nc3cc([C@@H](C4CC4)N4C(=O)c5ccccc5C4=O)ccc3n2COCC[Si](C)(C)C)CCO1
InChIInChI=1S/C37H52N4O5SSi/c1-36(2,3)47(44)39-31(26-17-18-46-37(4,5)22-26)33-38-29-21-25(15-16-30(29)40(33)23-45-19-20-48(6,7)8)32(24-13-14-24)41-34(42)27-11-9-10-12-28(27)35(41)43/h9-12,15-16,21,24,26,31-32,39H,13-14,17-20,22-23H2,1-8H3/t26?,31-,32+,47?/m0/s1
InChIKeySLOIPWWTFOWEBX-KKPAQICTSA-N
MW693.00 g/mol
LogP7.39
Rot. Bonds12

About N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide

N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 172509239) has the molecular formula C37H52N4O5SSi and a molecular weight of 693.00 g/mol. Its IUPAC name is N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID172509239
Molecular FormulaC37H52N4O5SSi
Molecular Weight693.00 g/mol
Exact Mass692.34
IUPAC NameN-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)CC([C@H](NS(=O)C(C)(C)C)c2nc3cc([C@@H](C4CC4)N4C(=O)c5ccccc5C4=O)ccc3n2COCC[Si](C)(C)C)CCO1
InChIInChI=1S/C37H52N4O5SSi/c1-36(2,3)47(44)39-31(26-17-18-46-37(4,5)22-26)33-38-29-21-25(15-16-30(29)40(33)23-45-19-20-48(6,7)8)32(24-13-14-24)41-34(42)27-11-9-10-12-28(27)35(41)43/h9-12,15-16,21,24,26,31-32,39H,13-14,17-20,22-23H2,1-8H3/t26?,31-,32+,47?/m0/s1
InChIKeySLOIPWWTFOWEBX-KKPAQICTSA-N
XLogP7.39
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.00
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
CID 171777679
(R)-N-[(1R,2R)-1-[5-[(R)-cyclopropyl-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide
CID 171778872
(S)-N-[cyclopropyl-[1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]methyl]-2-methylpropane-2-sulfinamide
CID 171777693
(R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
CID 171778829
(R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide
CID 171778871
(R)-N-[(1R)-1-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
CID 171778831
N-[(1R,2R)-1-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide
CID 175863929
N-[(1R,2R)-1-[5-[(1S)-1-amino-2-cyclopropyloxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide
CID 172509196
(R)-N-[(1R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
CID 171778899
(3S)-3-[2-[(1R,2R)-1-[[(R)-tert-butylsulfinyl]amino]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]-4-cyclopropyloxy-2-(3,3-difluorocyclobutyl)butanamide
CID 172509393
(R)-N-[(1R)-1-[5-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
CID 171778858
N-[(1R,2R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxypropyl]-2-methylpropane-2-sulfinamide
CID 175863949

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide (CID 172509239) is N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide is CC1(C)CC([C@H](NS(=O)C(C)(C)C)c2nc3cc([C@@H](C4CC4)N4C(=O)c5ccccc5C4=O)ccc3n2COCC[Si](C)(C)C)CCO1.
What is the InChIKey of N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is SLOIPWWTFOWEBX-KKPAQICTSA-N. The full InChI is InChI=1S/C37H52N4O5SSi/c1-36(2,3)47(44)39-31(26-17-18-46-37(4,5)22-26)33-38-29-21-25(15-16-30(29)40(33)23-45-19-20-48(6,7)8)32(24-13-14-24)41-34(42)27-11-9-10-12-28(27)35(41)43/h9-12,15-16,21,24,26,31-32,39H,13-14,17-20,22-23H2,1-8H3/t26?,31-,32+,47?/m0/s1.
What are the key properties of N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide?
N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 693.00 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 172509239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).