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

C38H40N2O8S — CID 3933599

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

2-[[2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 3933599) has the molecular formula C38H40N2O8S and a molecular weight of 684.81 g/mol. Its IUPAC name is 2-[[2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 3933599
• Molecular Formula: C38H40N2O8S
• Molecular Weight: 684.81 g/mol
• Exact Mass: 684.25
• IUPAC Name: 2-[[2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: O=C(O)CCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ncccc4C(=O)O)CC(c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C38H40N2O8S/c41-23-25-11-13-28(14-12-25)33-21-31(24-49-36-32(37(45)46)8-5-19-39-36)47-38(48-33)29-17-15-27(16-18-29)30-7-4-6-26(20-30)22-40-34(42)9-2-1-3-10-35(43)44/h4-8,11-20,31,33,38,41H,1-3,9-10,21-24H2,(H,40,42)(H,43,44)(H,45,46)
• InChIKey: GCAHSHGJKZBYLV-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 155.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.81
LogP ≤ 5	6.93
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-[[2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 3933599) is 2-[[2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 2-[[2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)CCCCCC(=O)NCc1cccc(-c2ccc(C3OC(CSc4ncccc4C(=O)O)CC(c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is GCAHSHGJKZBYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8S/c41-23-25-11-13-28(14-12-25)33-21-31(24-49-36-32(37(45)46)8-5-19-39-36)47-38(48-33)29-17-15-27(16-18-29)30-7-4-6-26(20-30)22-40-34(42)9-2-1-3-10-35(43)44/h4-8,11-20,31,33,38,41H,1-3,9-10,21-24H2,(H,40,42)(H,43,44)(H,45,46).

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

2-[[2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 684.81 g/mol, XLogP of 6.93, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 3933599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).