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

C34H35N3O6S — CID 6701778

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

2-[[(2R,4R,6S)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6701778) has the molecular formula C34H35N3O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-[4-[2-[(ethylcarbamoylamino)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-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6701778
• Molecular Formula: C34H35N3O6S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.22
• IUPAC Name: 2-[[(2R,4R,6S)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: CCNC(=O)NCc1ccccc1-c1ccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C34H35N3O6S/c1-2-35-34(41)37-19-26-6-3-4-7-28(26)23-13-15-25(16-14-23)33-42-27(21-44-31-29(32(39)40)8-5-17-36-31)18-30(43-33)24-11-9-22(20-38)10-12-24/h3-17,27,30,33,38H,2,18-21H2,1H3,(H,39,40)(H2,35,37,41)/t27-,30+,33+/m1/s1
• InChIKey: SIQUHAYSGVIDGC-DPJKJRSDSA-N
• XLogP: 6.10
• TPSA: 130.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R,6S)-2-[4-[2-[(ethylcarbamoylamino)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-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6701778) is 2-[[(2R,4R,6S)-2-[4-[2-[(ethylcarbamoylamino)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-[2-[(ethylcarbamoylamino)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-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is CCNC(=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-[[(2R,4R,6S)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is SIQUHAYSGVIDGC-DPJKJRSDSA-N. The full InChI is InChI=1S/C34H35N3O6S/c1-2-35-34(41)37-19-26-6-3-4-7-28(26)23-13-15-25(16-14-23)33-42-27(21-44-31-29(32(39)40)8-5-17-36-31)18-30(43-33)24-11-9-22(20-38)10-12-24/h3-17,27,30,33,38H,2,18-21H2,1H3,(H,39,40)(H2,35,37,41)/t27-,30+,33+/m1/s1.

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

2-[[(2R,4R,6S)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 613.74 g/mol, XLogP of 6.10, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-2-[4-[2-[(ethylcarbamoylamino)methyl]phenyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6701778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).