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

C38H40N2O8S — CID 6674384

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

2-[[(2R,4R,6S)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6674384) has the molecular formula C38H40N2O8S and a molecular weight of 684.81 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-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-[[(2R,4R,6S)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6674384
• Molecular Formula: C38H40N2O8S
• Molecular Weight: 684.81 g/mol
• Exact Mass: 684.25
• IUPAC Name: 2-[[(2R,4R,6S)-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([C@H]3O[C@@H](CSc4ncccc4C(=O)O)C[C@@H](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)/t31-,33+,38+/m1/s1
• InChIKey: GCAHSHGJKZBYLV-IVJUJLGTSA-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-[[(2R,4R,6S)-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-[[(2R,4R,6S)-2-[4-[3-[(6-carboxyhexanoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6674384) is 2-[[(2R,4R,6S)-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-[[(2R,4R,6S)-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-[[(2R,4R,6S)-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([C@H]3O[C@@H](CSc4ncccc4C(=O)O)C[C@@H](c4ccc(CO)cc4)O3)cc2)c1.

What is the InChIKey of 2-[[(2R,4R,6S)-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-IVJUJLGTSA-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)/t31-,33+,38+/m1/s1.

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

2-[[(2R,4R,6S)-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-[[(2R,4R,6S)-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 6674384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).