2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride

C31H35ClN4O2S2 — CID 139669832

About 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride

2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride (PubChem CID 139669832) has the molecular formula C31H35ClN4O2S2 and a molecular weight of 595.23 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride
• PubChem CID: 139669832
• Molecular Formula: C31H35ClN4O2S2
• Molecular Weight: 595.23 g/mol
• Exact Mass: 594.19
• IUPAC Name: 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride
• SMILES: CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)(C)SCc1cnc[nH]1.Cl
• InChI: InChI=1S/C31H34N4O2S2.ClH/c1-30(2,38-20-26-19-33-22-34-26)29(37)35-27(28(36)32-3)21-39-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-19,22,27H,20-21H2,1-3H3,(H,32,36)(H,33,34)(H,35,37);1H/t27-;/m0./s1
• InChIKey: UHWWPHPGXXGDHW-YCBFMBTMSA-N
• XLogP: 5.80
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.23
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride?

The IUPAC name of 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride (CID 139669832) is 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride.

What is the SMILES notation for 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride?

The canonical SMILES for 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride is CNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(C)(C)SCc1cnc[nH]1.Cl.

What is the InChIKey of 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride?

The InChIKey is UHWWPHPGXXGDHW-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H34N4O2S2.ClH/c1-30(2,38-20-26-19-33-22-34-26)29(37)35-27(28(36)32-3)21-39-31(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25;/h4-19,22,27H,20-21H2,1-3H3,(H,32,36)(H,33,34)(H,35,37);1H/t27-;/m0./s1.

What are the key properties of 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride?

2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride has a molecular weight of 595.23 g/mol, XLogP of 5.80, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-imidazol-5-ylmethylsulfanyl)-2-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]propanamide;hydrochloride is sourced from PubChem (CID 139669832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).