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

C31H36N2O5 — CID 6694446

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

N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (PubChem CID 6694446) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• PubChem CID: 6694446
• Molecular Formula: C31H36N2O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.26
• IUPAC Name: N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
• SMILES: COC[C@@H]1CCCN1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3ccccc3)c2)O1
• InChI: InChI=1S/C31H36N2O5/c1-36-21-27-11-6-16-33(27)19-28-18-29(23-14-12-22(20-34)13-15-23)38-31(37-28)25-9-5-10-26(17-25)32-30(35)24-7-3-2-4-8-24/h2-5,7-10,12-15,17,27-29,31,34H,6,11,16,18-21H2,1H3,(H,32,35)/t27-,28-,29+,31+/m0/s1
• InChIKey: XMDFXRXJZSZREB-SPCXWRMWSA-N
• XLogP: 5.09
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide (CID 6694446) is N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide.

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

The canonical SMILES for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is COC[C@@H]1CCCN1C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(NC(=O)c3ccccc3)c2)O1.

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

The InChIKey is XMDFXRXJZSZREB-SPCXWRMWSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-36-21-27-11-6-16-33(27)19-28-18-29(23-14-12-22(20-34)13-15-23)38-31(37-28)25-9-5-10-26(17-25)32-30(35)24-7-3-2-4-8-24/h2-5,7-10,12-15,17,27-29,31,34H,6,11,16,18-21H2,1H3,(H,32,35)/t27-,28-,29+,31+/m0/s1.

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

N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide has a molecular weight of 516.64 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]benzamide is sourced from PubChem (CID 6694446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).