2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C37H37NO8S — CID 6696052

About 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6696052) has the molecular formula C37H37NO8S and a molecular weight of 655.77 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6696052
• Molecular Formula: C37H37NO8S
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.22
• IUPAC Name: 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ccccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C37H37NO8S/c1-23(44-24(2)40)35(41)38-20-29-7-3-4-8-31(29)26-15-17-28(18-16-26)37-45-30(22-47-34-10-6-5-9-32(34)36(42)43)19-33(46-37)27-13-11-25(21-39)12-14-27/h3-18,23,30,33,37,39H,19-22H2,1-2H3,(H,38,41)(H,42,43)/t23-,30-,33+,37+/m0/s1
• InChIKey: OMUICFBCQKKUSR-IOCRQSKZSA-N
• XLogP: 6.45
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6696052) is 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)O[C@@H](C)C(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ccccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is OMUICFBCQKKUSR-IOCRQSKZSA-N. The full InChI is InChI=1S/C37H37NO8S/c1-23(44-24(2)40)35(41)38-20-29-7-3-4-8-31(29)26-15-17-28(18-16-26)37-45-30(22-47-34-10-6-5-9-32(34)36(42)43)19-33(46-37)27-13-11-25(21-39)12-14-27/h3-18,23,30,33,37,39H,19-22H2,1-2H3,(H,38,41)(H,42,43)/t23-,30-,33+,37+/m0/s1.

What are the key properties of 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 655.77 g/mol, XLogP of 6.45, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,6R)-2-[4-[2-[[[(2S)-2-acetyloxypropanoyl]amino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6696052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).