[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate

C20H21N3O4S — CID 8994992

IUPAC[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C20H21N3O4S/c1-11-4-7-15(8-5-11)28-13(3)19(25)27-12(2)18(24)21-14-6-9-16-17(10-14)23-20(26)22-16/h4-10,12-13H,1-3H3,(H,21,24)(H2,22,23,26)/t12-,13-/m0/s1
InChIKeyHAVGINVWPBLRND-STQMWFEESA-N
MW399.47 g/mol
LogP3.22
Rot. Bonds6

About [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate

[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8994992) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
PubChem CID8994992
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1
InChIInChI=1S/C20H21N3O4S/c1-11-4-7-15(8-5-11)28-13(3)19(25)27-12(2)18(24)21-14-6-9-16-17(10-14)23-20(26)22-16/h4-10,12-13H,1-3H3,(H,21,24)(H2,22,23,26)/t12-,13-/m0/s1
InChIKeyHAVGINVWPBLRND-STQMWFEESA-N
XLogP3.22
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24981886
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 4842897
N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-2-[(4-methylphenyl)thio]acetamide
CID 2983864
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977583
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 8977587
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6217978
[1-[4-(3-Acetyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]-3-(4-methylphenyl)sulfanylpropan-2-yl] acetate
CID 12822179
2-[(4-methylphenyl)sulfanyl]-N-(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)acetamide
CID 2992824
[2-Oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 4843520
(2S)-2-(4-tert-butylphenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8290474
(2R)-2-(4-tert-butylphenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8290475
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 8395246

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate (CID 8994992) is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(S[C@@H](C)C(=O)O[C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is HAVGINVWPBLRND-STQMWFEESA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-11-4-7-15(8-5-11)28-13(3)19(25)27-12(2)18(24)21-14-6-9-16-17(10-14)23-20(26)22-16/h4-10,12-13H,1-3H3,(H,21,24)(H2,22,23,26)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate?
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 399.47 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (2S)-2-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8994992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).