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

C32H33N5O6 — CID 3010845

IUPAC(2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C32H33N5O6/c1-20(2)15-16-35-25-8-4-3-7-23(25)33-28(35)19-37-27-10-6-5-9-26(27)36(32(37)43)18-21-11-13-22(14-12-21)30(40)34-24(31(41)42)17-29(38)39/h3-14,20,24H,15-19H2,1-2H3,(H,34,40)(H,38,39)(H,41,42)/t24-/m0/s1
InChIKeyCWDBBPSVVKPGIM-DEOSSOPVSA-N
MW583.65 g/mol
LogP3.95
Rot. Bonds12

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

(2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid (PubChem CID 3010845) has the molecular formula C32H33N5O6 and a molecular weight of 583.65 g/mol. Its IUPAC name is (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid
PubChem CID3010845
Molecular FormulaC32H33N5O6
Molecular Weight583.65 g/mol
Exact Mass583.24
IUPAC Name(2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C32H33N5O6/c1-20(2)15-16-35-25-8-4-3-7-23(25)33-28(35)19-37-27-10-6-5-9-26(27)36(32(37)43)18-21-11-13-22(14-12-21)30(40)34-24(31(41)42)17-29(38)39/h3-14,20,24H,15-19H2,1-2H3,(H,34,40)(H,38,39)(H,41,42)/t24-/m0/s1
InChIKeyCWDBBPSVVKPGIM-DEOSSOPVSA-N
XLogP3.95
TPSA148.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.65
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-({4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}amido)pyrrolidine-1-carboxylate
CID 10163627
tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)amido]pyrrolidine-1-carboxylate
CID 10208262
N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzamide
CID 10273657
(3R,4S)-Tetrahydro-N-hydroxy-4-[[4-[[2-(trifluoromethyl)-1H-benzimidazol-1-yl]methyl]benzoyl]amino]-3-furancarboxamide
CID 10275545
(3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}pyrrolidine-3,4-dicarboxamide
CID 10135184
(3S,4S)-3-N-hydroxy-1-(prop-2-yn-1-yl)-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10139402
4-[(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[(1R,2S)-2-(hydroxycarbamoyl)cyclopentyl]benzamide
CID 10223774
(3S,4S)-3-N-{4-[(2-tert-butyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}-4-N-hydroxy-1-(prop-2-yn-1-yl)pyrrolidine-3,4-dicarboxamide
CID 10277073
(3S,4S)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10295733
3-(N-[2-[(4-carbamimidoyl-2-fluoroanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-2,4-difluoroanilino)propanoic acid
CID 137643149
N-({1-[(4-methylphenyl)methyl]benzimidazol-2-yl}ethyl)benzamide
CID 4754926
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 9830626

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid (CID 3010845) is (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid is CC(C)CCn1c(Cn2c(=O)n(Cc3ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid?
The InChIKey is CWDBBPSVVKPGIM-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H33N5O6/c1-20(2)15-16-35-25-8-4-3-7-23(25)33-28(35)19-37-27-10-6-5-9-26(27)36(32(37)43)18-21-11-13-22(14-12-21)30(40)34-24(31(41)42)17-29(38)39/h3-14,20,24H,15-19H2,1-2H3,(H,34,40)(H,38,39)(H,41,42)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid?
(2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid has a molecular weight of 583.65 g/mol, XLogP of 3.95, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid is sourced from PubChem (CID 3010845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).