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

C33H35N3O4S — CID 6681203

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

1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (PubChem CID 6681203) has the molecular formula C33H35N3O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is 1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• PubChem CID: 6681203
• Molecular Formula: C33H35N3O4S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.23
• IUPAC Name: 1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cccc(C2O[C@H](CSc3ccccc3N)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C33H35N3O4S/c1-2-35-33(38)36-26-12-8-11-25(19-26)32-39-28(21-41-29-14-7-6-13-27(29)34)30(23-9-4-3-5-10-23)31(40-32)24-17-15-22(20-37)16-18-24/h3-19,28,30-32,37H,2,20-21,34H2,1H3,(H2,35,36,38)/t28-,30-,31+,32?/m1/s1
• InChIKey: GPHNGUILOMAXTM-QKJUHQAFSA-N
• XLogP: 6.63
• TPSA: 105.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (CID 6681203) is 1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(C2O[C@H](CSc3ccccc3N)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1.

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

The InChIKey is GPHNGUILOMAXTM-QKJUHQAFSA-N. The full InChI is InChI=1S/C33H35N3O4S/c1-2-35-33(38)36-26-12-8-11-25(19-26)32-39-28(21-41-29-14-7-6-13-27(29)34)30(23-9-4-3-5-10-23)31(40-32)24-17-15-22(20-37)16-18-24/h3-19,28,30-32,37H,2,20-21,34H2,1H3,(H2,35,36,38)/t28-,30-,31+,32?/m1/s1.

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

1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea has a molecular weight of 569.73 g/mol, XLogP of 6.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4S,5S,6R)-4-[(2-aminophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 6681203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).