1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea

C46H47N3O5 — CID 6679746

About 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea

1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (PubChem CID 6679746) has the molecular formula C46H47N3O5 and a molecular weight of 721.90 g/mol. Its IUPAC name is 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• PubChem CID: 6679746
• Molecular Formula: C46H47N3O5
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.35
• IUPAC Name: 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• SMILES: CC(=O)[C@@H](Cc1ccccc1)NC(=O)NCc1ccc(C2O[C@H](CN(C)Cc3c4ccccc4cc4ccccc34)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C46H47N3O5/c1-31(51)43(24-32-10-4-3-5-11-32)48-46(52)47-27-33-16-22-36(23-17-33)45-53-39(26-44(54-45)35-20-18-34(30-50)19-21-35)28-49(2)29-42-40-14-8-6-12-37(40)25-38-13-7-9-15-41(38)42/h3-23,25,39,43-45,50H,24,26-30H2,1-2H3,(H2,47,48,52)/t39-,43+,44+,45?/m0/s1
• InChIKey: ZBAOWRYJXSJKRS-MGSJOGLPSA-N
• XLogP: 8.16
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The IUPAC name of 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (CID 6679746) is 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

What is the SMILES notation for 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The canonical SMILES for 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is CC(=O)[C@@H](Cc1ccccc1)NC(=O)NCc1ccc(C2O[C@H](CN(C)Cc3c4ccccc4cc4ccccc34)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The InChIKey is ZBAOWRYJXSJKRS-MGSJOGLPSA-N. The full InChI is InChI=1S/C46H47N3O5/c1-31(51)43(24-32-10-4-3-5-11-32)48-46(52)47-27-33-16-22-36(23-17-33)45-53-39(26-44(54-45)35-20-18-34(30-50)19-21-35)28-49(2)29-42-40-14-8-6-12-37(40)25-38-13-7-9-15-41(38)42/h3-23,25,39,43-45,50H,24,26-30H2,1-2H3,(H2,47,48,52)/t39-,43+,44+,45?/m0/s1.

What are the key properties of 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea has a molecular weight of 721.90 g/mol, XLogP of 8.16, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(4S,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is sourced from PubChem (CID 6679746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).