N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide

C27H40N2O8 — CID 92989372

About N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide

N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide (PubChem CID 92989372) has the molecular formula C27H40N2O8 and a molecular weight of 520.62 g/mol. Its IUPAC name is N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
• PubChem CID: 92989372
• Molecular Formula: C27H40N2O8
• Molecular Weight: 520.62 g/mol
• Exact Mass: 520.28
• IUPAC Name: N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide
• SMILES: COc1cc(C(=O)N(CC(C)C)C[C@@H]2CN(C[C@H](O)COCc3ccco3)CCO2)cc(OC)c1OC
• InChI: InChI=1S/C27H40N2O8/c1-19(2)13-29(27(31)20-11-24(32-3)26(34-5)25(12-20)33-4)16-23-15-28(8-10-37-23)14-21(30)17-35-18-22-7-6-9-36-22/h6-7,9,11-12,19,21,23,30H,8,10,13-18H2,1-5H3/t21-,23-/m0/s1
• InChIKey: NVYRMZRUCRQFGL-GMAHTHKFSA-N
• XLogP: 2.68
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.62
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide (CID 92989372) is N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide.

What is the SMILES notation for N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide is COc1cc(C(=O)N(CC(C)C)C[C@@H]2CN(C[C@H](O)COCc3ccco3)CCO2)cc(OC)c1OC.

What is the InChIKey of N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?

The InChIKey is NVYRMZRUCRQFGL-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H40N2O8/c1-19(2)13-29(27(31)20-11-24(32-3)26(34-5)25(12-20)33-4)16-23-15-28(8-10-37-23)14-21(30)17-35-18-22-7-6-9-36-22/h6-7,9,11-12,19,21,23,30H,8,10,13-18H2,1-5H3/t21-,23-/m0/s1.

What are the key properties of N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide?

N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide has a molecular weight of 520.62 g/mol, XLogP of 2.68, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-4-[(2S)-3-(furan-2-ylmethoxy)-2-hydroxypropyl]morpholin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 92989372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).