1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea

C46H47N3O5 — CID 6680736

About 1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea

1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (PubChem CID 6680736) has the molecular formula C46H47N3O5 and a molecular weight of 721.90 g/mol. Its IUPAC name is 1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• PubChem CID: 6680736
• Molecular Formula: C46H47N3O5
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.35
• IUPAC Name: 1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• SMILES: CC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(C2O[C@H](CN(C)Cc3c4ccccc4cc4ccccc34)[C@H](C)[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C46H47N3O5/c1-30-43(28-49(3)27-41-39-18-9-7-14-35(39)25-36-15-8-10-19-40(36)41)53-45(54-44(30)34-22-20-33(29-50)21-23-34)37-16-11-17-38(26-37)47-46(52)48-42(31(2)51)24-32-12-5-4-6-13-32/h4-23,25-26,30,42-45,50H,24,27-29H2,1-3H3,(H2,47,48,52)/t30-,42+,43+,44+,45?/m0/s1
• InChIKey: QJMXVBUTUNITHY-TWJFTNPNSA-N
• XLogP: 8.73
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	8.73
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-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The IUPAC name of 1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (CID 6680736) is 1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

What is the SMILES notation for 1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The canonical SMILES for 1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is CC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cccc(C2O[C@H](CN(C)Cc3c4ccccc4cc4ccccc34)[C@H](C)[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The InChIKey is QJMXVBUTUNITHY-TWJFTNPNSA-N. The full InChI is InChI=1S/C46H47N3O5/c1-30-43(28-49(3)27-41-39-18-9-7-14-35(39)25-36-15-8-10-19-40(36)41)53-45(54-44(30)34-22-20-33(29-50)21-23-34)37-16-11-17-38(26-37)47-46(52)48-42(31(2)51)24-32-12-5-4-6-13-32/h4-23,25-26,30,42-45,50H,24,27-29H2,1-3H3,(H2,47,48,52)/t30-,42+,43+,44+,45?/m0/s1.

What are the key properties of 1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea has a molecular weight of 721.90 g/mol, XLogP of 8.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4S,5R,6R)-4-[[anthracen-9-ylmethyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is sourced from PubChem (CID 6680736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).