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

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

benzyl N-[1-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6707038) has the molecular formula C44H43N3O7 and a molecular weight of 725.84 g/mol. Its IUPAC name is benzyl N-[1-[4-[(2S,4S,6R)-4-[(dibenzylamino)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-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
PubChem CID	6707038
Molecular Formula	C44H43N3O7
Molecular Weight	725.84 g/mol
Exact Mass	725.31
IUPAC Name	benzyl N-[1-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate
SMILES	O=C(NC1CC(=O)N(c2ccc([C@@H]3O[C@H](CN(Cc4ccccc4)Cc4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1
InChI	InChI=1S/C44H43N3O7/c48-29-33-16-18-35(19-17-33)40-24-38(28-46(26-31-10-4-1-5-11-31)27-32-12-6-2-7-13-32)53-43(54-40)36-20-22-37(23-21-36)47-41(49)25-39(42(47)50)45-44(51)52-30-34-14-8-3-9-15-34/h1-23,38-40,43,48H,24-30H2,(H,45,51)/t38-,39?,40+,43+/m0/s1
InChIKey	WIQXHFVNXFKMRH-YMADCQPHSA-N
XLogP	6.99
TPSA	117.64 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.84
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[(2S,4S,6R)-4-[(dibenzylamino)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-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6707038) is benzyl N-[1-[4-[(2S,4S,6R)-4-[(dibenzylamino)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-[(2S,4S,6R)-4-[(dibenzylamino)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-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is O=C(NC1CC(=O)N(c2ccc([C@@H]3O[C@H](CN(Cc4ccccc4)Cc4ccccc4)C[C@H](c4ccc(CO)cc4)O3)cc2)C1=O)OCc1ccccc1.

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

The InChIKey is WIQXHFVNXFKMRH-YMADCQPHSA-N. The full InChI is InChI=1S/C44H43N3O7/c48-29-33-16-18-35(19-17-33)40-24-38(28-46(26-31-10-4-1-5-11-31)27-32-12-6-2-7-13-32)53-43(54-40)36-20-22-37(23-21-36)47-41(49)25-39(42(47)50)45-44(51)52-30-34-14-8-3-9-15-34/h1-23,38-40,43,48H,24-30H2,(H,45,51)/t38-,39?,40+,43+/m0/s1.

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

benzyl N-[1-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 725.84 g/mol, XLogP of 6.99, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[4-[(2S,4S,6R)-4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6707038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).