tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate

C26H33N5O6 — CID 138694481

About tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate (PubChem CID 138694481) has the molecular formula C26H33N5O6 and a molecular weight of 511.58 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate
• PubChem CID: 138694481
• Molecular Formula: C26H33N5O6
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.24
• IUPAC Name: tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCN3CCO[C@H](CNC(=O)OC(C)(C)C)C3)cc21
• InChI: InChI=1S/C26H33N5O6/c1-26(2,3)37-24(34)27-15-18-16-30(12-13-36-18)11-5-6-17-7-8-19-21(14-17)29(4)25(35)31(19)20-9-10-22(32)28-23(20)33/h7-8,14,18,20H,9-13,15-16H2,1-4H3,(H,27,34)(H,28,32,33)/t18-,20?/m1/s1
• InChIKey: OBPDOHKMEQXFLI-QSVWIEALSA-N
• XLogP: 0.89
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate (CID 138694481) is tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCN3CCO[C@H](CNC(=O)OC(C)(C)C)C3)cc21.

What is the InChIKey of tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate?

The InChIKey is OBPDOHKMEQXFLI-QSVWIEALSA-N. The full InChI is InChI=1S/C26H33N5O6/c1-26(2,3)37-24(34)27-15-18-16-30(12-13-36-18)11-5-6-17-7-8-19-21(14-17)29(4)25(35)31(19)20-9-10-22(32)28-23(20)33/h7-8,14,18,20H,9-13,15-16H2,1-4H3,(H,27,34)(H,28,32,33)/t18-,20?/m1/s1.

What are the key properties of tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate?

tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate has a molecular weight of 511.58 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 138694481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).