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

C30H36N2O5S — CID 6680785

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

1-ethyl-3-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6680785) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6680785
• Molecular Formula: C30H36N2O5S
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.23
• IUPAC Name: 1-ethyl-3-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1ccc(C2O[C@H](CSCCO)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H36N2O5S/c1-2-31-30(35)32-18-21-8-14-25(15-9-21)29-36-26(20-38-17-16-33)27(23-6-4-3-5-7-23)28(37-29)24-12-10-22(19-34)11-13-24/h3-15,26-29,33-34H,2,16-20H2,1H3,(H2,31,32,35)/t26-,27-,28+,29?/m1/s1
• InChIKey: AFHRIYJDBILDTC-HFVNIMEJSA-N
• XLogP: 4.66
• TPSA: 100.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6680785) is 1-ethyl-3-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-ethyl-3-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

The canonical SMILES for 1-ethyl-3-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea is CCNC(=O)NCc1ccc(C2O[C@H](CSCCO)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is AFHRIYJDBILDTC-HFVNIMEJSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-2-31-30(35)32-18-21-8-14-25(15-9-21)29-36-26(20-38-17-16-33)27(23-6-4-3-5-7-23)28(37-29)24-12-10-22(19-34)11-13-24/h3-15,26-29,33-34H,2,16-20H2,1H3,(H2,31,32,35)/t26-,27-,28+,29?/m1/s1.

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

1-ethyl-3-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 536.69 g/mol, XLogP of 4.66, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[4-[(4S,5S,6R)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6680785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).