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

C54H71N3O7 — CID 6692890

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

benzyl N-[1-[[3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 6692890) has the molecular formula C54H71N3O7 and a molecular weight of 874.18 g/mol. Its IUPAC name is benzyl N-[1-[[3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 6692890
• Molecular Formula: C54H71N3O7
• Molecular Weight: 874.18 g/mol
• Exact Mass: 873.53
• IUPAC Name: benzyl N-[1-[[3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2cccc(-c3cccc(CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)c2)OC(c2ccc(CO)cc2)[C@@H]1C
• InChI: InChI=1S/C54H71N3O7/c1-4-6-8-10-12-17-31-56(32-18-13-11-9-7-5-2)37-49-40(3)51(44-29-27-41(38-58)28-30-44)64-53(63-49)47-26-20-25-46(34-47)45-24-19-23-43(33-45)36-57-50(59)35-48(52(57)60)55-54(61)62-39-42-21-15-14-16-22-42/h14-16,19-30,33-34,40,48-49,51,53,58H,4-13,17-18,31-32,35-39H2,1-3H3,(H,55,61)/t40-,48?,49+,51?,53+/m1/s1
• InChIKey: KSWKOECTHJYNDR-UTXJBHNUSA-N
• XLogP: 11.21
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.18
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[1-[[3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 6692890) is benzyl N-[1-[[3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

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

The canonical SMILES for benzyl N-[1-[[3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is CCCCCCCCN(CCCCCCCC)C[C@@H]1O[C@H](c2cccc(-c3cccc(CN4C(=O)CC(NC(=O)OCc5ccccc5)C4=O)c3)c2)OC(c2ccc(CO)cc2)[C@@H]1C.

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

The InChIKey is KSWKOECTHJYNDR-UTXJBHNUSA-N. The full InChI is InChI=1S/C54H71N3O7/c1-4-6-8-10-12-17-31-56(32-18-13-11-9-7-5-2)37-49-40(3)51(44-29-27-41(38-58)28-30-44)64-53(63-49)47-26-20-25-46(34-47)45-24-19-23-43(33-45)36-57-50(59)35-48(52(57)60)55-54(61)62-39-42-21-15-14-16-22-42/h14-16,19-30,33-34,40,48-49,51,53,58H,4-13,17-18,31-32,35-39H2,1-3H3,(H,55,61)/t40-,48?,49+,51?,53+/m1/s1.

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

benzyl N-[1-[[3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 874.18 g/mol, XLogP of 11.21, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[3-[3-[(2R,4R,5S,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 6692890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).