1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea

C42H43N3O5S — CID 6680879

About 1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea

1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (PubChem CID 6680879) has the molecular formula C42H43N3O5S and a molecular weight of 701.89 g/mol. Its IUPAC name is 1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• PubChem CID: 6680879
• Molecular Formula: C42H43N3O5S
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.29
• IUPAC Name: 1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-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](CSc3ccccc3N)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C42H43N3O5S/c1-28(47)36(24-29-10-4-2-5-11-29)45-42(48)44-25-30-16-22-34(23-17-30)41-49-37(27-51-38-15-9-8-14-35(38)43)39(32-12-6-3-7-13-32)40(50-41)33-20-18-31(26-46)19-21-33/h2-23,36-37,39-41,46H,24-27,43H2,1H3,(H2,44,45,48)/t36-,37-,39-,40+,41?/m1/s1
• InChIKey: SEYXFQBBLUEUML-OYZIMAHISA-N
• XLogP: 7.49
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The IUPAC name of 1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (CID 6680879) is 1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-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,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea?

The canonical SMILES for 1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-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](CSc3ccccc3N)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is SEYXFQBBLUEUML-OYZIMAHISA-N. The full InChI is InChI=1S/C42H43N3O5S/c1-28(47)36(24-29-10-4-2-5-11-29)45-42(48)44-25-30-16-22-34(23-17-30)41-49-37(27-51-38-15-9-8-14-35(38)43)39(32-12-6-3-7-13-32)40(50-41)33-20-18-31(26-46)19-21-33/h2-23,36-37,39-41,46H,24-27,43H2,1H3,(H2,44,45,48)/t36-,37-,39-,40+,41?/m1/s1.

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

1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea has a molecular weight of 701.89 g/mol, XLogP of 7.49, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea is sourced from PubChem (CID 6680879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).