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

C38H39N3O7 — CID 6707604

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

benzyl N-[1-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6707604) has the molecular formula C38H39N3O7 and a molecular weight of 649.74 g/mol. Its IUPAC name is benzyl N-[1-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6707604
• Molecular Formula: C38H39N3O7
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.28
• IUPAC Name: benzyl N-[1-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: CN(Cc1ccccc1)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(N3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)O1
• InChI: InChI=1S/C38H39N3O7/c1-40(22-26-8-4-2-5-9-26)23-32-20-34(29-14-12-27(24-42)13-15-29)48-37(47-32)30-16-18-31(19-17-30)41-35(43)21-33(36(41)44)39-38(45)46-25-28-10-6-3-7-11-28/h2-19,32-34,37,42H,20-25H2,1H3,(H,39,45)/t32-,33?,34+,37+/m1/s1
• InChIKey: FRUHDIONZNNRDH-DFOGAGMRSA-N
• XLogP: 5.41
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	5.41
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-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6707604) is benzyl N-[1-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is CN(Cc1ccccc1)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(N3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)O1.

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

The InChIKey is FRUHDIONZNNRDH-DFOGAGMRSA-N. The full InChI is InChI=1S/C38H39N3O7/c1-40(22-26-8-4-2-5-9-26)23-32-20-34(29-14-12-27(24-42)13-15-29)48-37(47-32)30-16-18-31(19-17-30)41-35(43)21-33(36(41)44)39-38(45)46-25-28-10-6-3-7-11-28/h2-19,32-34,37,42H,20-25H2,1H3,(H,39,45)/t32-,33?,34+,37+/m1/s1.

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

benzyl N-[1-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 649.74 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6707604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).