3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride

C30H36ClF2N5O4 — CID 163252848

About 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride

3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 163252848) has the molecular formula C30H36ClF2N5O4 and a molecular weight of 604.10 g/mol. Its IUPAC name is 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
• PubChem CID: 163252848
• Molecular Formula: C30H36ClF2N5O4
• Molecular Weight: 604.10 g/mol
• Exact Mass: 603.24
• IUPAC Name: 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
• SMILES: Cl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCC3CCN(C(=O)[C@@H](N)Cc4ccc(F)c(F)c4)CC3)cc21
• InChI: InChI=1S/C30H35F2N5O4.ClH/c1-35-26-17-19(6-8-24(26)37(30(35)41)25-9-10-27(38)34-28(25)39)4-2-3-18-11-13-36(14-12-18)29(40)23(33)16-20-5-7-21(31)22(32)15-20;/h5-8,15,17-18,23,25H,2-4,9-14,16,33H2,1H3,(H,34,38,39);1H/t23-,25?;/m0./s1
• InChIKey: QEULHKFULMKPGL-CPRVELNDSA-N
• XLogP: 3.15
• TPSA: 119.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.10
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

The IUPAC name of 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride (CID 163252848) is 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

The canonical SMILES for 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride is Cl.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCC3CCN(C(=O)[C@@H](N)Cc4ccc(F)c(F)c4)CC3)cc21.

What is the InChIKey of 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

The InChIKey is QEULHKFULMKPGL-CPRVELNDSA-N. The full InChI is InChI=1S/C30H35F2N5O4.ClH/c1-35-26-17-19(6-8-24(26)37(30(35)41)25-9-10-27(38)34-28(25)39)4-2-3-18-11-13-36(14-12-18)29(40)23(33)16-20-5-7-21(31)22(32)15-20;/h5-8,15,17-18,23,25H,2-4,9-14,16,33H2,1H3,(H,34,38,39);1H/t23-,25?;/m0./s1.

What are the key properties of 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride?

3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 604.10 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[1-[(2S)-2-amino-3-(3,4-difluorophenyl)propanoyl]piperidin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 163252848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).