tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate

C26H41N3O6S — CID 155407980

About tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 155407980) has the molecular formula C26H41N3O6S and a molecular weight of 523.70 g/mol. Its IUPAC name is tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
• PubChem CID: 155407980
• Molecular Formula: C26H41N3O6S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.27
• IUPAC Name: tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
• SMILES: CCS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1COC)CC2(C)C
• InChI: InChI=1S/C26H41N3O6S/c1-9-36(32,33)20-10-11-21-22(12-20)29(17-26(21,6)7)23(30)15-27-13-18(2)28(14-19(27)16-34-8)24(31)35-25(3,4)5/h10-12,18-19H,9,13-17H2,1-8H3/t18-,19-/m1/s1
• InChIKey: YOJSRXKQOXDSBZ-RTBURBONSA-N
• XLogP: 3.06
• TPSA: 96.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate (CID 155407980) is tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate is CCS(=O)(=O)c1ccc2c(c1)N(C(=O)CN1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1COC)CC2(C)C.

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

The InChIKey is YOJSRXKQOXDSBZ-RTBURBONSA-N. The full InChI is InChI=1S/C26H41N3O6S/c1-9-36(32,33)20-10-11-21-22(12-20)29(17-26(21,6)7)23(30)15-27-13-18(2)28(14-19(27)16-34-8)24(31)35-25(3,4)5/h10-12,18-19H,9,13-17H2,1-8H3/t18-,19-/m1/s1.

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

tert-butyl (2R,5R)-4-[2-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 523.70 g/mol, XLogP of 3.06, 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-(6-ethylsulfonyl-3,3-dimethyl-2H-indol-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 155407980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).