tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate

C27H44N4O5 — CID 155408276

About tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 155408276) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
• PubChem CID: 155408276
• Molecular Formula: C27H44N4O5
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.33
• IUPAC Name: tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
• SMILES: COC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(=O)n(CC(C)C)cc21
• InChI: InChI=1S/C27H44N4O5/c1-18(2)11-29-14-22-21(10-23(29)32)27(7,8)17-31(22)24(33)15-28-12-19(3)30(13-20(28)16-35-9)25(34)36-26(4,5)6/h10,14,18-20H,11-13,15-17H2,1-9H3/t19-,20-/m1/s1
• InChIKey: SZJDWIJDGKQQAT-WOJBJXKFSA-N
• XLogP: 3.08
• TPSA: 84.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate (CID 155408276) is tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate is COC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(=O)n(CC(C)C)cc21.

What is the InChIKey of tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?

The InChIKey is SZJDWIJDGKQQAT-WOJBJXKFSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-18(2)11-29-14-22-21(10-23(29)32)27(7,8)17-31(22)24(33)15-28-12-19(3)30(13-20(28)16-35-9)25(34)36-26(4,5)6/h10,14,18-20H,11-13,15-17H2,1-9H3/t19-,20-/m1/s1.

What are the key properties of tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?

tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 504.67 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-4-[2-[3,3-dimethyl-6-(2-methylpropyl)-5-oxo-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155408276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).