dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate

C34H37N5O6 — CID 59032628

IUPACdimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1)C(=O)OC
InChIInChI=1S/C34H37N5O6/c1-22(2)17-18-37-27-10-6-5-9-25(27)35-30(37)21-39-29-12-8-7-11-28(29)38(34(39)43)20-23-13-15-24(16-14-23)32(41)36-26(33(42)45-4)19-31(40)44-3/h5-16,22,26H,17-21H2,1-4H3,(H,36,41)/t26-/m0/s1
InChIKeyGUGIVIJGKSJIJF-SANMLTNESA-N
MW611.70 g/mol
LogP4.13
Rot. Bonds12

About dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate

dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate (PubChem CID 59032628) has the molecular formula C34H37N5O6 and a molecular weight of 611.70 g/mol. Its IUPAC name is dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate
PubChem CID59032628
Molecular FormulaC34H37N5O6
Molecular Weight611.70 g/mol
Exact Mass611.27
IUPAC Namedimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1)C(=O)OC
InChIInChI=1S/C34H37N5O6/c1-22(2)17-18-37-27-10-6-5-9-25(27)35-30(37)21-39-29-12-8-7-11-28(29)38(34(39)43)20-23-13-15-24(16-14-23)32(41)36-26(33(42)45-4)19-31(40)44-3/h5-16,22,26H,17-21H2,1-4H3,(H,36,41)/t26-/m0/s1
InChIKeyGUGIVIJGKSJIJF-SANMLTNESA-N
XLogP4.13
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551558
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
CID 23551468
sodium 3-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoate
CID 23551439
6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 15956454
1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021
ethyl 2-[(2-ethoxy-2-oxoethyl)-[4-[[3-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]acetate
CID 23551525
methyl 4-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indazol-3-yl]benzoate
CID 23517178
1-benzyl-4-methyl-5-[(Z)-2-(methylamino)ethenyl]-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]imidazol-2-one
CID 142101813
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 74062106
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 23551470
N,N-dimethyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-sulfonamide
CID 11396573
4-[(2-benzylbenzimidazol-1-yl)methyl]-N-[(2S)-butan-2-yl]benzamide
CID 94013681

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate (CID 59032628) is dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate is COC(=O)C[C@H](NC(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate?
The InChIKey is GUGIVIJGKSJIJF-SANMLTNESA-N. The full InChI is InChI=1S/C34H37N5O6/c1-22(2)17-18-37-27-10-6-5-9-25(27)35-30(37)21-39-29-12-8-7-11-28(29)38(34(39)43)20-23-13-15-24(16-14-23)32(41)36-26(33(42)45-4)19-31(40)44-3/h5-16,22,26H,17-21H2,1-4H3,(H,36,41)/t26-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate?
dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate has a molecular weight of 611.70 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioate is sourced from PubChem (CID 59032628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).