(2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole

C30H38N4 — CID 118409999

IUPAC(2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole
SMILES[2H]C([2H])([2H])C([2H])(C)N1c2ccccc2N(c2cc(C)cc(N3c4ccccc4N(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@H]3C)c2C)[C@@H]1C
InChIInChI=1S/C30H38N4/c1-19(2)31-23(7)33(27-15-11-9-13-25(27)31)29-17-21(5)18-30(22(29)6)34-24(8)32(20(3)4)26-14-10-12-16-28(26)34/h9-20,23-24H,1-8H3/t23-,24+/i1D3,2D3,3D3,19D,20D/t20?,23-,24+/m0/s1
InChIKeyVPYYVDAVUAQAGI-FUTAZQMRSA-N
MW465.73 g/mol
LogP7.73
Rot. Bonds7

About (2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole

(2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole (PubChem CID 118409999) has the molecular formula C30H38N4 and a molecular weight of 465.73 g/mol. Its IUPAC name is (2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole.

Molecular Properties

Compound Name(2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole
PubChem CID118409999
Molecular FormulaC30H38N4
Molecular Weight465.73 g/mol
Exact Mass465.38
IUPAC Name(2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole
SMILES[2H]C([2H])([2H])C([2H])(C)N1c2ccccc2N(c2cc(C)cc(N3c4ccccc4N(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@H]3C)c2C)[C@@H]1C
InChIInChI=1S/C30H38N4/c1-19(2)31-23(7)33(27-15-11-9-13-25(27)31)29-17-21(5)18-30(22(29)6)34-24(8)32(20(3)4)26-14-10-12-16-28(26)34/h9-20,23-24H,1-8H3/t23-,24+/i1D3,2D3,3D3,19D,20D/t20?,23-,24+/m0/s1
InChIKeyVPYYVDAVUAQAGI-FUTAZQMRSA-N
XLogP7.73
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.73
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole with MolForge

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Related Compounds

1,3-Dihydro-1-(3-methylphenyl)-3-(1-pyrrolidinylmethyl)-2H-benzimidazole-2-thione
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CID 10545345
1,3-dibenzyl-2H-benzimidazole
CID 15352291
1,3-dibenzyl-2-methyl-2H-benzimidazole
CID 85762132
(2R)-1-[3-[(2S)-2,3-dimethyl-2H-benzimidazol-1-yl]-5-(trifluoromethyl)phenyl]-2,3-dimethyl-2H-benzimidazole
CID 117839113
(2S)-1,2-dimethyl-3-[2-methyl-5-(trifluoromethyl)phenyl]-2H-benzimidazole
CID 118069485
1,2-dimethyl-3-[2-methyl-5-(trifluoromethyl)phenyl]-2H-benzimidazole
CID 121257444
1,3-bis(3,5-diethyl-4-fluorophenyl)-2-[1-(2,5-diethyl-4-fluorophenyl)-3-(3,5-diethyl-4-fluorophenyl)-2H-benzimidazol-2-yl]-2H-benzimidazole
CID 129180375
(2R)-1-[3-[(2S)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methyl-5-(trifluoromethyl)phenyl]-2,3-dimethyl-2H-benzimidazole
CID 130367985
(2S)-4,6-difluoro-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole
CID 153430435
(2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole
CID 153430443
4-N-[2-[[3-(2-aminoethyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1H-benzimidazol-5-yl]-2-(aminomethyl)-4-N-fluoro-1-N-methylbenzene-1,4-diamine
CID 163266244

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole?
The IUPAC name of (2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole (CID 118409999) is (2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole.
What is the SMILES notation for (2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole?
The canonical SMILES for (2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole is [2H]C([2H])([2H])C([2H])(C)N1c2ccccc2N(c2cc(C)cc(N3c4ccccc4N(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[C@@H]3C)c2C)[C@@H]1C.
What is the InChIKey of (2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole?
The InChIKey is VPYYVDAVUAQAGI-FUTAZQMRSA-N. The full InChI is InChI=1S/C30H38N4/c1-19(2)31-23(7)33(27-15-11-9-13-25(27)31)29-17-21(5)18-30(22(29)6)34-24(8)32(20(3)4)26-14-10-12-16-28(26)34/h9-20,23-24H,1-8H3/t23-,24+/i1D3,2D3,3D3,19D,20D/t20?,23-,24+/m0/s1.
What are the key properties of (2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole?
(2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole has a molecular weight of 465.73 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2,5-dimethyl-3-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]phenyl]-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-benzimidazole is sourced from PubChem (CID 118409999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).