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

C40H38N2O6S — CID 6701563

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

2-[[(2R,4R,6S)-2-[4-[2-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6701563) has the molecular formula C40H38N2O6S and a molecular weight of 674.82 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-[4-[2-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,4R,6S)-2-[4-[2-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6701563
• Molecular Formula: C40H38N2O6S
• Molecular Weight: 674.82 g/mol
• Exact Mass: 674.25
• IUPAC Name: 2-[[(2R,4R,6S)-2-[4-[2-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: O=C(NCc1ccccc1)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ccccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C40H38N2O6S/c43-25-28-14-16-30(17-15-28)36-22-33(26-49-37-13-7-6-12-35(37)38(44)45)47-39(48-36)31-20-18-29(19-21-31)34-11-5-4-10-32(34)24-42-40(46)41-23-27-8-2-1-3-9-27/h1-21,33,36,39,43H,22-26H2,(H,44,45)(H2,41,42,46)/t33-,36+,39+/m1/s1
• InChIKey: MDQGLYSXYGXULR-OVDDFZKSSA-N
• XLogP: 7.88
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.82
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(2R,4R,6S)-2-[4-[2-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6701563) is 2-[[(2R,4R,6S)-2-[4-[2-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

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

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

The InChIKey is MDQGLYSXYGXULR-OVDDFZKSSA-N. The full InChI is InChI=1S/C40H38N2O6S/c43-25-28-14-16-30(17-15-28)36-22-33(26-49-37-13-7-6-12-35(37)38(44)45)47-39(48-36)31-20-18-29(19-21-31)34-11-5-4-10-32(34)24-42-40(46)41-23-27-8-2-1-3-9-27/h1-21,33,36,39,43H,22-26H2,(H,44,45)(H2,41,42,46)/t33-,36+,39+/m1/s1.

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

2-[[(2R,4R,6S)-2-[4-[2-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 674.82 g/mol, XLogP of 7.88, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-2-[4-[2-[(benzylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6701563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).