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

C32H38N2O6S — CID 6680461

About 1-[3-[(4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-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-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (PubChem CID 6680461) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is 1-[3-[(4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-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-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea
• PubChem CID: 6680461
• Molecular Formula: C32H38N2O6S
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.25
• IUPAC Name: 1-[3-[(4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-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(C2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSCCO)O2)c1
• InChI: InChI=1S/C32H38N2O6S/c1-21-29(20-41-16-15-35)39-31(40-30(21)25-13-11-24(19-36)12-14-25)26-9-6-10-27(18-26)33-32(38)34-28(22(2)37)17-23-7-4-3-5-8-23/h3-14,18,21,28-31,35-36H,15-17,19-20H2,1-2H3,(H2,33,34,38)/t21-,28+,29+,30?,31?/m0/s1
• InChIKey: SYCGBRYEWWCIJW-UTZACACSSA-N
• XLogP: 5.02
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-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-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-[(2R)-3-oxo-1-phenylbutan-2-yl]urea (CID 6680461) is 1-[3-[(4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-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-(2-hydroxyethylsulfanylmethyl)-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-(2-hydroxyethylsulfanylmethyl)-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(C2OC(c3ccc(CO)cc3)[C@@H](C)[C@@H](CSCCO)O2)c1.

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

The InChIKey is SYCGBRYEWWCIJW-UTZACACSSA-N. The full InChI is InChI=1S/C32H38N2O6S/c1-21-29(20-41-16-15-35)39-31(40-30(21)25-13-11-24(19-36)12-14-25)26-9-6-10-27(18-26)33-32(38)34-28(22(2)37)17-23-7-4-3-5-8-23/h3-14,18,21,28-31,35-36H,15-17,19-20H2,1-2H3,(H2,33,34,38)/t21-,28+,29+,30?,31?/m0/s1.

What are the key properties of 1-[3-[(4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-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-(2-hydroxyethylsulfanylmethyl)-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 578.73 g/mol, XLogP of 5.02, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4S,5R,6R)-4-(2-hydroxyethylsulfanylmethyl)-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 6680461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).