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

C30H33N3O8S — CID 6701735

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

2-[[(2R,4R,6S)-2-[4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 6701735) has the molecular formula C30H33N3O8S and a molecular weight of 595.67 g/mol. Its IUPAC name is 2-[[(2R,4R,6S)-2-[4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]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-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• PubChem CID: 6701735
• Molecular Formula: C30H33N3O8S
• Molecular Weight: 595.67 g/mol
• Exact Mass: 595.20
• IUPAC Name: 2-[[(2R,4R,6S)-2-[4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
• SMILES: CCOC(=O)CNC(=O)NCc1ccc([C@H]2O[C@@H](CSc3ncccc3C(=O)O)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C30H33N3O8S/c1-2-39-26(35)16-33-30(38)32-15-19-5-11-22(12-6-19)29-40-23(18-42-27-24(28(36)37)4-3-13-31-27)14-25(41-29)21-9-7-20(17-34)8-10-21/h3-13,23,25,29,34H,2,14-18H2,1H3,(H,36,37)(H2,32,33,38)/t23-,25+,29+/m1/s1
• InChIKey: MWOYHOOFVQVRBE-APJNYFBKSA-N
• XLogP: 3.97
• TPSA: 156.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,4R,6S)-2-[4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]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-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid (CID 6701735) is 2-[[(2R,4R,6S)-2-[4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]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-ethoxy-2-oxoethyl)carbamoylamino]methyl]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-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is CCOC(=O)CNC(=O)NCc1ccc([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-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid?

The InChIKey is MWOYHOOFVQVRBE-APJNYFBKSA-N. The full InChI is InChI=1S/C30H33N3O8S/c1-2-39-26(35)16-33-30(38)32-15-19-5-11-22(12-6-19)29-40-23(18-42-27-24(28(36)37)4-3-13-31-27)14-25(41-29)21-9-7-20(17-34)8-10-21/h3-13,23,25,29,34H,2,14-18H2,1H3,(H,36,37)(H2,32,33,38)/t23-,25+,29+/m1/s1.

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

2-[[(2R,4R,6S)-2-[4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 595.67 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,4R,6S)-2-[4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]phenyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 6701735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).