5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid

C27H33N3O7S — CID 77160029

About 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid

5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid (PubChem CID 77160029) has the molecular formula C27H33N3O7S and a molecular weight of 543.64 g/mol. Its IUPAC name is 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid
• PubChem CID: 77160029
• Molecular Formula: C27H33N3O7S
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.20
• IUPAC Name: 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCCC(COC)C(=O)O)S(=O)O)c(C3CC3)cc12
• InChI: InChI=1S/C27H33N3O7S/c1-16-6-8-18(9-7-16)24-23(25(31)28-2)21-13-20(17-10-11-17)22(29-26(21)37-24)14-30(38(34)35)12-4-5-19(15-36-3)27(32)33/h6-9,13,17,19H,4-5,10-12,14-15H2,1-3H3,(H,28,31)(H,32,33)(H,34,35)
• InChIKey: AHPZWIXKSMFAOE-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid?

The IUPAC name of 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid (CID 77160029) is 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid.

What is the SMILES notation for 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid?

The canonical SMILES for 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCCC(COC)C(=O)O)S(=O)O)c(C3CC3)cc12.

What is the InChIKey of 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid?

The InChIKey is AHPZWIXKSMFAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7S/c1-16-6-8-18(9-7-16)24-23(25(31)28-2)21-13-20(17-10-11-17)22(29-26(21)37-24)14-30(38(34)35)12-4-5-19(15-36-3)27(32)33/h6-9,13,17,19H,4-5,10-12,14-15H2,1-3H3,(H,28,31)(H,32,33)(H,34,35).

What are the key properties of 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid?

5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid has a molecular weight of 543.64 g/mol, XLogP of 4.11, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methyl-sulfinoamino]-2-(methoxymethyl)pentanoic acid is sourced from PubChem (CID 77160029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).