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

C41H43N3O8 — CID 6699029

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

benzyl N-[1-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6699029) has the molecular formula C41H43N3O8 and a molecular weight of 705.81 g/mol. Its IUPAC name is benzyl N-[1-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6699029
• Molecular Formula: C41H43N3O8
• Molecular Weight: 705.81 g/mol
• Exact Mass: 705.31
• IUPAC Name: benzyl N-[1-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: O=C(NC1CC(=O)N(Cc2ccccc2-c2ccc([C@H]3O[C@@H](CN4CC[C@H](O)C4)C[C@@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1
• InChI: InChI=1S/C41H43N3O8/c45-25-27-10-12-30(13-11-27)37-20-34(24-43-19-18-33(46)23-43)51-40(52-37)31-16-14-29(15-17-31)35-9-5-4-8-32(35)22-44-38(47)21-36(39(44)48)42-41(49)50-26-28-6-2-1-3-7-28/h1-17,33-34,36-37,40,45-46H,18-26H2,(H,42,49)/t33-,34+,36?,37-,40-/m0/s1
• InChIKey: JROLNBZBPKDNDX-RFSAZNBLSA-N
• XLogP: 5.01
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.81
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[1-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6699029) is benzyl N-[1-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is O=C(NC1CC(=O)N(Cc2ccccc2-c2ccc([C@H]3O[C@@H](CN4CC[C@H](O)C4)C[C@@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1.

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

The InChIKey is JROLNBZBPKDNDX-RFSAZNBLSA-N. The full InChI is InChI=1S/C41H43N3O8/c45-25-27-10-12-30(13-11-27)37-20-34(24-43-19-18-33(46)23-43)51-40(52-37)31-16-14-29(15-17-31)35-9-5-4-8-32(35)22-44-38(47)21-36(39(44)48)42-41(49)50-26-28-6-2-1-3-7-28/h1-17,33-34,36-37,40,45-46H,18-26H2,(H,42,49)/t33-,34+,36?,37-,40-/m0/s1.

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

benzyl N-[1-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 705.81 g/mol, XLogP of 5.01, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[2-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6699029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).