3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid

C31H37N2O5PS — CID 90767135

About 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid

3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid (PubChem CID 90767135) has the molecular formula C31H37N2O5PS and a molecular weight of 580.69 g/mol. Its IUPAC name is 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid
• PubChem CID: 90767135
• Molecular Formula: C31H37N2O5PS
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.22
• IUPAC Name: 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid
• SMILES: CC(C)CC(C)c1cnc2cc(-c3ccc(-c4cc(NP(=O)(O)C5CCC(C)CC5)c(C(=O)O)s4)cc3)oc2c1
• InChI: InChI=1S/C31H37N2O5PS/c1-18(2)13-20(4)23-14-28-25(32-17-23)15-27(38-28)21-7-9-22(10-8-21)29-16-26(30(40-29)31(34)35)33-39(36,37)24-11-5-19(3)6-12-24/h7-10,14-20,24H,5-6,11-13H2,1-4H3,(H,34,35)(H2,33,36,37)
• InChIKey: WGBLZLCWPPTYCD-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid?

The IUPAC name of 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid (CID 90767135) is 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid is CC(C)CC(C)c1cnc2cc(-c3ccc(-c4cc(NP(=O)(O)C5CCC(C)CC5)c(C(=O)O)s4)cc3)oc2c1.

What is the InChIKey of 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid?

The InChIKey is WGBLZLCWPPTYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N2O5PS/c1-18(2)13-20(4)23-14-28-25(32-17-23)15-27(38-28)21-7-9-22(10-8-21)29-16-26(30(40-29)31(34)35)33-39(36,37)24-11-5-19(3)6-12-24/h7-10,14-20,24H,5-6,11-13H2,1-4H3,(H,34,35)(H2,33,36,37).

What are the key properties of 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid?

3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 580.69 g/mol, XLogP of 9.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[hydroxy-(4-methylcyclohexyl)phosphoryl]amino]-5-[4-[6-(4-methylpentan-2-yl)furo[3,2-b]pyridin-2-yl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 90767135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).