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

C41H46N2O7S — CID 6684801

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

4-[[(2S,4S,5R,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (PubChem CID 6684801) has the molecular formula C41H46N2O7S and a molecular weight of 710.89 g/mol. Its IUPAC name is 4-[[(2S,4S,5R,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S,5R,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• PubChem CID: 6684801
• Molecular Formula: C41H46N2O7S
• Molecular Weight: 710.89 g/mol
• Exact Mass: 710.30
• IUPAC Name: 4-[[(2S,4S,5R,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
• SMILES: CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ccc(C(=O)O)cc4)O3)cc2)c1
• InChI: InChI=1S/C41H46N2O7S/c1-27-37(26-51-36-20-18-33(19-21-36)40(47)48)49-41(50-39(27)32-12-10-29(25-44)11-13-32)34-16-14-31(15-17-34)35-8-6-7-30(23-35)24-43-38(46)9-4-3-5-22-42-28(2)45/h6-8,10-21,23,27,37,39,41,44H,3-5,9,22,24-26H2,1-2H3,(H,42,45)(H,43,46)(H,47,48)/t27-,37+,39?,41+/m0/s1
• InChIKey: GQAIPORDUDMTER-SFRXZTOVSA-N
• XLogP: 7.44
• TPSA: 134.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.89
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S,4S,5R,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid (CID 6684801) is 4-[[(2S,4S,5R,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid.

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

The canonical SMILES for 4-[[(2S,4S,5R,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is CC(=O)NCCCCCC(=O)NCc1cccc(-c2ccc([C@H]3OC(c4ccc(CO)cc4)[C@@H](C)[C@@H](CSc4ccc(C(=O)O)cc4)O3)cc2)c1.

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

The InChIKey is GQAIPORDUDMTER-SFRXZTOVSA-N. The full InChI is InChI=1S/C41H46N2O7S/c1-27-37(26-51-36-20-18-33(19-21-36)40(47)48)49-41(50-39(27)32-12-10-29(25-44)11-13-32)34-16-14-31(15-17-34)35-8-6-7-30(23-35)24-43-38(46)9-4-3-5-22-42-28(2)45/h6-8,10-21,23,27,37,39,41,44H,3-5,9,22,24-26H2,1-2H3,(H,42,45)(H,43,46)(H,47,48)/t27-,37+,39?,41+/m0/s1.

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

4-[[(2S,4S,5R,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid has a molecular weight of 710.89 g/mol, XLogP of 7.44, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S,5R,6R)-2-[4-[3-[(6-acetamidohexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 6684801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).