N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide

C34H38N2O4 — CID 6685899

About N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide

N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6685899) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6685899
• Molecular Formula: C34H38N2O4
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.28
• IUPAC Name: N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc([C@@H]2O[C@H](CN(C)[C@H](C)c3ccc4ccccc4c3)[C@H](C)[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C34H38N2O4/c1-22-32(20-36(4)23(2)28-17-16-26-8-5-6-9-29(26)18-28)39-34(30-10-7-11-31(19-30)35-24(3)38)40-33(22)27-14-12-25(21-37)13-15-27/h5-19,22-23,32-34,37H,20-21H2,1-4H3,(H,35,38)/t22-,23+,32+,33+,34+/m0/s1
• InChIKey: PMCBYRNJEYOFLA-OEMAGFHGSA-N
• XLogP: 6.77
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6685899) is N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)Nc1cccc([C@@H]2O[C@H](CN(C)[C@H](C)c3ccc4ccccc4c3)[C@H](C)[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is PMCBYRNJEYOFLA-OEMAGFHGSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-22-32(20-36(4)23(2)28-17-16-26-8-5-6-9-29(26)18-28)39-34(30-10-7-11-31(19-30)35-24(3)38)40-33(22)27-14-12-25(21-37)13-15-27/h5-19,22-23,32-34,37H,20-21H2,1-4H3,(H,35,38)/t22-,23+,32+,33+,34+/m0/s1.

What are the key properties of N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide?

N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 538.69 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6685899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).