N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide

C28H30N4O2S — CID 41123978

About N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide

N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 41123978) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 41123978
• Molecular Formula: C28H30N4O2S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.21
• IUPAC Name: N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)N[C@@H](C)c1ccccc1
• InChI: InChI=1S/C28H30N4O2S/c1-20(21-11-5-3-6-12-21)29-26(33)19-32-25-16-10-9-15-23(25)30-27(32)24(17-18-35-2)31-28(34)22-13-7-4-8-14-22/h3-16,20,24H,17-19H2,1-2H3,(H,29,33)(H,31,34)/t20-,24-/m0/s1
• InChIKey: MUEUOBGKPDQNQX-RDPSFJRHSA-N
• XLogP: 5.14
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide (CID 41123978) is N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide.

What is the SMILES notation for N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide?

The canonical SMILES for N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide is CSCC[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)N[C@@H](C)c1ccccc1.

What is the InChIKey of N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide?

The InChIKey is MUEUOBGKPDQNQX-RDPSFJRHSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-20(21-11-5-3-6-12-21)29-26(33)19-32-25-16-10-9-15-23(25)30-27(32)24(17-18-35-2)31-28(34)22-13-7-4-8-14-22/h3-16,20,24H,17-19H2,1-2H3,(H,29,33)(H,31,34)/t20-,24-/m0/s1.

What are the key properties of N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide?

N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 486.64 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-methylsulfanyl-1-[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 41123978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).