tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate

C31H39N5O6 — CID 164567388

About tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 164567388) has the molecular formula C31H39N5O6 and a molecular weight of 577.68 g/mol. Its IUPAC name is tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 164567388
• Molecular Formula: C31H39N5O6
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate
• SMILES: COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(N5CCN(C(=O)OC(C)(C)C)[C@@H](C)C5)cccc43)C2=O)cc1
• InChI: InChI=1S/C31H39N5O6/c1-20-18-33(16-17-34(20)30(40)42-31(2,3)4)23-8-7-9-24-27(23)32(5)29(39)36(24)25-14-15-26(37)35(28(25)38)19-21-10-12-22(41-6)13-11-21/h7-13,20,25H,14-19H2,1-6H3/t20-,25?/m0/s1
• InChIKey: DOAIVTUEBWZHQO-JINQPTGOSA-N
• XLogP: 3.68
• TPSA: 106.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate (CID 164567388) is tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate is COc1ccc(CN2C(=O)CCC(n3c(=O)n(C)c4c(N5CCN(C(=O)OC(C)(C)C)[C@@H](C)C5)cccc43)C2=O)cc1.

What is the InChIKey of tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is DOAIVTUEBWZHQO-JINQPTGOSA-N. The full InChI is InChI=1S/C31H39N5O6/c1-20-18-33(16-17-34(20)30(40)42-31(2,3)4)23-8-7-9-24-27(23)32(5)29(39)36(24)25-14-15-26(37)35(28(25)38)19-21-10-12-22(41-6)13-11-21/h7-13,20,25H,14-19H2,1-6H3/t20-,25?/m0/s1.

What are the key properties of tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 577.68 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 164567388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).