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

C38H36N2O7S — CID 6675794

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

5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (PubChem CID 6675794) has the molecular formula C38H36N2O7S and a molecular weight of 664.78 g/mol. Its IUPAC name is 5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• PubChem CID: 6675794
• Molecular Formula: C38H36N2O7S
• Molecular Weight: 664.78 g/mol
• Exact Mass: 664.22
• IUPAC Name: 5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
• SMILES: O=C(O)CCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C38H36N2O7S/c41-23-25-14-16-26(17-15-25)32-22-31(45-37(46-32)29-18-20-30(21-19-29)39-33(42)12-7-13-34(43)44)24-48-38-40-35(27-8-3-1-4-9-27)36(47-38)28-10-5-2-6-11-28/h1-6,8-11,14-21,31-32,37,41H,7,12-13,22-24H2,(H,39,42)(H,43,44)/t31-,32+,37+/m1/s1
• InChIKey: VFAFYATYJFEEOQ-PRMRKMRISA-N
• XLogP: 8.03
• TPSA: 131.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.78
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid (CID 6675794) is 5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is O=C(O)CCCC(=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 5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid?

The InChIKey is VFAFYATYJFEEOQ-PRMRKMRISA-N. The full InChI is InChI=1S/C38H36N2O7S/c41-23-25-14-16-26(17-15-25)32-22-31(45-37(46-32)29-18-20-30(21-19-29)39-33(42)12-7-13-34(43)44)24-48-38-40-35(27-8-3-1-4-9-27)36(47-38)28-10-5-2-6-11-28/h1-6,8-11,14-21,31-32,37,41H,7,12-13,22-24H2,(H,39,42)(H,43,44)/t31-,32+,37+/m1/s1.

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

5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid has a molecular weight of 664.78 g/mol, XLogP of 8.03, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 6675794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).