[(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

C38H36N2O7S — CID 6707238

About [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate

[(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (PubChem CID 6707238) has the molecular formula C38H36N2O7S and a molecular weight of 664.78 g/mol. Its IUPAC name is [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• PubChem CID: 6707238
• Molecular Formula: C38H36N2O7S
• Molecular Weight: 664.78 g/mol
• Exact Mass: 664.22
• IUPAC Name: [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)Nc1ccc([C@@H]2O[C@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C38H36N2O7S/c1-24(44-25(2)42)36(43)39-31-19-17-30(18-20-31)37-45-32(21-33(46-37)27-15-13-26(22-41)14-16-27)23-48-38-40-34(28-9-5-3-6-10-28)35(47-38)29-11-7-4-8-12-29/h3-20,24,32-33,37,41H,21-23H2,1-2H3,(H,39,43)/t24-,32-,33+,37+/m0/s1
• InChIKey: BSXUEGZXCWWGRP-OPZNGSPZSA-N
• XLogP: 7.73
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.78
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate (CID 6707238) is [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)Nc1ccc([C@@H]2O[C@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

The InChIKey is BSXUEGZXCWWGRP-OPZNGSPZSA-N. The full InChI is InChI=1S/C38H36N2O7S/c1-24(44-25(2)42)36(43)39-31-19-17-30(18-20-31)37-45-32(21-33(46-37)27-15-13-26(22-41)14-16-27)23-48-38-40-34(28-9-5-3-6-10-28)35(47-38)29-11-7-4-8-12-29/h3-20,24,32-33,37,41H,21-23H2,1-2H3,(H,39,43)/t24-,32-,33+,37+/m0/s1.

What are the key properties of [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate?

[(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate has a molecular weight of 664.78 g/mol, XLogP of 7.73, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[(2S,4S,6R)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 6707238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).