benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate

C29H41N3O7 — CID 54152579

About benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate

benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate (PubChem CID 54152579) has the molecular formula C29H41N3O7 and a molecular weight of 543.66 g/mol. Its IUPAC name is benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate
• PubChem CID: 54152579
• Molecular Formula: C29H41N3O7
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.29
• IUPAC Name: benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate
• SMILES: COc1ccc(CN2CCN(C(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3)CC2)c(OC)c1OC
• InChI: InChI=1S/C29H41N3O7/c1-29(2,3)39-20-23(30-28(34)38-19-21-10-8-7-9-11-21)27(33)32-16-14-31(15-17-32)18-22-12-13-24(35-4)26(37-6)25(22)36-5/h7-13,23H,14-20H2,1-6H3,(H,30,34)/t23-/m0/s1
• InChIKey: OITLXKRCWJZUIV-QHCPKHFHSA-N
• XLogP: 3.47
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate (CID 54152579) is benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate is COc1ccc(CN2CCN(C(=O)[C@H](COC(C)(C)C)NC(=O)OCc3ccccc3)CC2)c(OC)c1OC.

What is the InChIKey of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate?

The InChIKey is OITLXKRCWJZUIV-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H41N3O7/c1-29(2,3)39-20-23(30-28(34)38-19-21-10-8-7-9-11-21)27(33)32-16-14-31(15-17-32)18-22-12-13-24(35-4)26(37-6)25(22)36-5/h7-13,23H,14-20H2,1-6H3,(H,30,34)/t23-/m0/s1.

What are the key properties of benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate?

benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate has a molecular weight of 543.66 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-3-[(2-methylpropan-2-yl)oxy]-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 54152579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).