4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

C35H36N2O6S — CID 6690529

About 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid

4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6690529) has the molecular formula C35H36N2O6S and a molecular weight of 612.75 g/mol. Its IUPAC name is 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6690529
• Molecular Formula: C35H36N2O6S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.23
• IUPAC Name: 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)NCc3ccccc3)cc2)O[C@H]1CSc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C35H36N2O6S/c1-23-31(22-44-30-17-15-28(16-18-30)33(39)40)42-34(43-32(23)27-11-9-26(21-38)10-12-27)29-13-7-25(8-14-29)20-37-35(41)36-19-24-5-3-2-4-6-24/h2-18,23,31-32,34,38H,19-22H2,1H3,(H,39,40)(H2,36,37,41)/t23-,31+,32?,34+/m1/s1
• InChIKey: SKHLKNQAWCHNLJ-KQHVKNTCSA-N
• XLogP: 6.46
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The IUPAC name of 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6690529) is 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

What is the SMILES notation for 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is C[C@H]1C(c2ccc(CO)cc2)O[C@@H](c2ccc(CNC(=O)NCc3ccccc3)cc2)O[C@H]1CSc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The InChIKey is SKHLKNQAWCHNLJ-KQHVKNTCSA-N. The full InChI is InChI=1S/C35H36N2O6S/c1-23-31(22-44-30-17-15-28(16-18-30)33(39)40)42-34(43-32(23)27-11-9-26(21-38)10-12-27)29-13-7-25(8-14-29)20-37-35(41)36-19-24-5-3-2-4-6-24/h2-18,23,31-32,34,38H,19-22H2,1H3,(H,39,40)(H2,36,37,41)/t23-,31+,32?,34+/m1/s1.

What are the key properties of 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 612.75 g/mol, XLogP of 6.46, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,5S,6S)-2-[4-[(benzylcarbamoylamino)methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6690529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).