(2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid

C19H22N6O4S — CID 159996109

IUPAC(2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid
SMILESC[C@@H](CNC(=O)CN1C(=O)C(=CCCNc2nc3ccccc3[nH]2)NC1=S)C(=O)O
InChIInChI=1S/C19H22N6O4S/c1-11(17(28)29)9-21-15(26)10-25-16(27)14(24-19(25)30)7-4-8-20-18-22-12-5-2-3-6-13(12)23-18/h2-3,5-7,11H,4,8-10H2,1H3,(H,21,26)(H,24,30)(H,28,29)(H2,20,22,23)/t11-/m0/s1
InChIKeyOHOFYBBUXYOTSF-NSHDSACASA-N
MW430.49 g/mol
LogP0.80
Rot. Bonds9

About (2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid

(2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid (PubChem CID 159996109) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is (2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid
PubChem CID159996109
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name(2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid
SMILESC[C@@H](CNC(=O)CN1C(=O)C(=CCCNc2nc3ccccc3[nH]2)NC1=S)C(=O)O
InChIInChI=1S/C19H22N6O4S/c1-11(17(28)29)9-21-15(26)10-25-16(27)14(24-19(25)30)7-4-8-20-18-22-12-5-2-3-6-13(12)23-18/h2-3,5-7,11H,4,8-10H2,1H3,(H,21,26)(H,24,30)(H,28,29)(H2,20,22,23)/t11-/m0/s1
InChIKeyOHOFYBBUXYOTSF-NSHDSACASA-N
XLogP0.80
TPSA139.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid
CID 53215786
3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propyl]-3-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22993657
3-(1H-benzimidazol-2-ylamino)-N-propan-2-ylpropanamide
CID 113341898
(2R)-1-(1H-benzimidazol-2-ylamino)propan-2-ol
CID 2392362
[(2S)-3-[[2-[(4S)-4-[2-(1H-benzimidazol-2-yl)ethyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium
CID 59093842
N-(1H-benzimidazol-2-yl)-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7999180
(2R)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541904
(2S)-2-(1H-benzimidazol-2-ylamino)propanoic acid
CID 54541903
3-[[2-[5-[3-(1H-benzimidazol-2-ylamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 91931231
tert-butyl 2-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate
CID 86760557
3-(1H-benzimidazol-2-ylamino)-N,N-dimethylpropanamide
CID 55025805
N-(1H-benzimidazol-2-yl)-2-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 51572716

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid (CID 159996109) is (2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid is C[C@@H](CNC(=O)CN1C(=O)C(=CCCNc2nc3ccccc3[nH]2)NC1=S)C(=O)O.
What is the InChIKey of (2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid?
The InChIKey is OHOFYBBUXYOTSF-NSHDSACASA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-11(17(28)29)9-21-15(26)10-25-16(27)14(24-19(25)30)7-4-8-20-18-22-12-5-2-3-6-13(12)23-18/h2-3,5-7,11H,4,8-10H2,1H3,(H,21,26)(H,24,30)(H,28,29)(H2,20,22,23)/t11-/m0/s1.
What are the key properties of (2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid?
(2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid has a molecular weight of 430.49 g/mol, XLogP of 0.80, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-[4-[3-(1H-benzimidazol-2-ylamino)propylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 159996109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).