2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

C39H42N2O8S — CID 6677999

About 2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid

2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6677999) has the molecular formula C39H42N2O8S and a molecular weight of 698.84 g/mol. Its IUPAC name is 2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6677999
• Molecular Formula: C39H42N2O8S
• Molecular Weight: 698.84 g/mol
• Exact Mass: 698.27
• IUPAC Name: 2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)CCCCCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C39H42N2O8S/c42-24-26-13-15-28(16-14-26)34-22-31(25-50-37-33(38(46)47)10-7-21-40-37)48-39(49-34)29-19-17-27(18-20-29)32-9-6-5-8-30(32)23-41-35(43)11-3-1-2-4-12-36(44)45/h5-10,13-21,31,34,39,42H,1-4,11-12,22-25H2,(H,41,43)(H,44,45)(H,46,47)/t31-,34+,39+/m0/s1
• InChIKey: UBVPLKFVUKIBNI-JRMIIYTKSA-N
• XLogP: 7.32
• TPSA: 155.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.84
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6677999) is 2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)CCCCCCC(=O)NCc1ccccc1-c1ccc([C@@H]2O[C@H](CSc3ncccc3C(=O)O)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of 2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is UBVPLKFVUKIBNI-JRMIIYTKSA-N. The full InChI is InChI=1S/C39H42N2O8S/c42-24-26-13-15-28(16-14-26)34-22-31(25-50-37-33(38(46)47)10-7-21-40-37)48-39(49-34)29-19-17-27(18-20-29)32-9-6-5-8-30(32)23-41-35(43)11-3-1-2-4-12-36(44)45/h5-10,13-21,31,34,39,42H,1-4,11-12,22-25H2,(H,41,43)(H,44,45)(H,46,47)/t31-,34+,39+/m0/s1.

What are the key properties of 2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

2-[[(2S,4S,6R)-2-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 698.84 g/mol, XLogP of 7.32, 17 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-[4-[2-[(7-carboxyheptanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6677999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).