benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate

C44H49N3O7 — CID 6699667

About benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate

benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6699667) has the molecular formula C44H49N3O7 and a molecular weight of 731.89 g/mol. Its IUPAC name is benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6699667
• Molecular Formula: C44H49N3O7
• Molecular Weight: 731.89 g/mol
• Exact Mass: 731.36
• IUPAC Name: benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: O=C(NC1CC(=O)N(Cc2cccc(-c3ccc([C@H]4O[C@@H](CN5CCCCCCC5)C[C@@H](c5ccc(CO)cc5)O4)cc3)c2)C1=O)OCc1ccccc1
• InChI: InChI=1S/C44H49N3O7/c48-29-31-14-16-35(17-15-31)40-25-38(28-46-22-7-2-1-3-8-23-46)53-43(54-40)36-20-18-34(19-21-36)37-13-9-12-33(24-37)27-47-41(49)26-39(42(47)50)45-44(51)52-30-32-10-5-4-6-11-32/h4-6,9-21,24,38-40,43,48H,1-3,7-8,22-23,25-30H2,(H,45,51)/t38-,39?,40+,43+/m1/s1
• InChIKey: DJMTVHYTURIOLZ-SHCWTRGJSA-N
• XLogP: 7.21
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.89
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6699667) is benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is O=C(NC1CC(=O)N(Cc2cccc(-c3ccc([C@H]4O[C@@H](CN5CCCCCCC5)C[C@@H](c5ccc(CO)cc5)O4)cc3)c2)C1=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The InChIKey is DJMTVHYTURIOLZ-SHCWTRGJSA-N. The full InChI is InChI=1S/C44H49N3O7/c48-29-31-14-16-35(17-15-31)40-25-38(28-46-22-7-2-1-3-8-23-46)53-43(54-40)36-20-18-34(19-21-36)37-13-9-12-33(24-37)27-47-41(49)26-39(42(47)50)45-44(51)52-30-32-10-5-4-6-11-32/h4-6,9-21,24,38-40,43,48H,1-3,7-8,22-23,25-30H2,(H,45,51)/t38-,39?,40+,43+/m1/s1.

What are the key properties of benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 731.89 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-[4-[(2R,4R,6S)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6699667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).