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

C26H34N2O5 — CID 6704148

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

N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6704148) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6704148
• Molecular Formula: C26H34N2O5
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.25
• IUPAC Name: N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCC[C@H]3CO)O2)cc1
• InChI: InChI=1S/C26H34N2O5/c1-17-24(14-28-13-3-4-23(28)16-30)32-26(21-9-11-22(12-10-21)27-18(2)31)33-25(17)20-7-5-19(15-29)6-8-20/h5-12,17,23-26,29-30H,3-4,13-16H2,1-2H3,(H,27,31)/t17-,23-,24+,25?,26+/m0/s1
• InChIKey: DQVJEPXNFOEAPS-KRZVMWDYSA-N
• XLogP: 3.39
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide (CID 6704148) is N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is CC(=O)Nc1ccc([C@H]2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CN3CCC[C@H]3CO)O2)cc1.

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

The InChIKey is DQVJEPXNFOEAPS-KRZVMWDYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-17-24(14-28-13-3-4-23(28)16-30)32-26(21-9-11-22(12-10-21)27-18(2)31)33-25(17)20-7-5-19(15-29)6-8-20/h5-12,17,23-26,29-30H,3-4,13-16H2,1-2H3,(H,27,31)/t17-,23-,24+,25?,26+/m0/s1.

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

N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 454.57 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6704148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).