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

C40H48N4O7 — CID 6701402

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

benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6701402) has the molecular formula C40H48N4O7 and a molecular weight of 696.84 g/mol. Its IUPAC name is benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6701402
• Molecular Formula: C40H48N4O7
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.35
• IUPAC Name: benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: O=C(NC1CC(=O)N(Cc2ccc([C@H]3O[C@@H](CN4CCC[C@H]4CN4CCCC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1
• InChI: InChI=1S/C40H48N4O7/c45-26-29-12-14-31(15-13-29)36-21-34(25-43-20-6-9-33(43)24-42-18-4-5-19-42)50-39(51-36)32-16-10-28(11-17-32)23-44-37(46)22-35(38(44)47)41-40(48)49-27-30-7-2-1-3-8-30/h1-3,7-8,10-17,33-36,39,45H,4-6,9,18-27H2,(H,41,48)/t33-,34+,35?,36-,39-/m0/s1
• InChIKey: XGYYVSRWLBTZNY-WQHMJCEQSA-N
• XLogP: 4.84
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
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-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6701402) is benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is O=C(NC1CC(=O)N(Cc2ccc([C@H]3O[C@@H](CN4CCC[C@H]4CN4CCCC4)C[C@@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1.

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

The InChIKey is XGYYVSRWLBTZNY-WQHMJCEQSA-N. The full InChI is InChI=1S/C40H48N4O7/c45-26-29-12-14-31(15-13-29)36-21-34(25-43-20-6-9-33(43)24-42-18-4-5-19-42)50-39(51-36)32-16-10-28(11-17-32)23-44-37(46)22-35(38(44)47)41-40(48)49-27-30-7-2-1-3-8-30/h1-3,7-8,10-17,33-36,39,45H,4-6,9,18-27H2,(H,41,48)/t33-,34+,35?,36-,39-/m0/s1.

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

benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 696.84 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6701402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).