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

C37H38N2O8S — CID 6696087

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

2-[[(2S,4S,6R)-2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6696087) has the molecular formula C37H38N2O8S and a molecular weight of 670.78 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6696087
• Molecular Formula: C37H38N2O8S
• Molecular Weight: 670.78 g/mol
• Exact Mass: 670.23
• IUPAC Name: 2-[[(2S,4S,6R)-2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CCOC(=O)CNC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccccc4C(=O)O)C[C@H](c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C37H38N2O8S/c1-2-45-34(41)21-39-37(44)38-20-25-7-5-8-27(17-25)28-9-6-10-29(18-28)36-46-30(23-48-33-12-4-3-11-31(33)35(42)43)19-32(47-36)26-15-13-24(22-40)14-16-26/h3-18,30,32,36,40H,2,19-23H2,1H3,(H,42,43)(H2,38,39,44)/t30-,32+,36+/m0/s1
• InChIKey: BBHDPNCRGGCNOE-GXXFZFQXSA-N
• XLogP: 6.24
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.78
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S,4S,6R)-2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6696087) is 2-[[(2S,4S,6R)-2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]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-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid?

The canonical SMILES for 2-[[(2S,4S,6R)-2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CCOC(=O)CNC(=O)NCc1cccc(-c2cccc([C@@H]3O[C@H](CSc4ccccc4C(=O)O)C[C@H](c4ccc(CO)cc4)O3)c2)c1.

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

The InChIKey is BBHDPNCRGGCNOE-GXXFZFQXSA-N. The full InChI is InChI=1S/C37H38N2O8S/c1-2-45-34(41)21-39-37(44)38-20-25-7-5-8-27(17-25)28-9-6-10-29(18-28)36-46-30(23-48-33-12-4-3-11-31(33)35(42)43)19-32(47-36)26-15-13-24(22-40)14-16-26/h3-18,30,32,36,40H,2,19-23H2,1H3,(H,42,43)(H2,38,39,44)/t30-,32+,36+/m0/s1.

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

2-[[(2S,4S,6R)-2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 670.78 g/mol, XLogP of 6.24, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S,6R)-2-[3-[3-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6696087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).