5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid

C28H37N3O7S — CID 123206401

About 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid

5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid (PubChem CID 123206401) has the molecular formula C28H37N3O7S and a molecular weight of 559.69 g/mol. Its IUPAC name is 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid
• PubChem CID: 123206401
• Molecular Formula: C28H37N3O7S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.24
• IUPAC Name: 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid
• SMILES: CNC(=O)c1c(C2=CCC(C)(C)C=C2)oc2nc(N(CCCC(C)(OC)C(=O)O)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C28H37N3O7S/c1-27(2)13-10-18(11-14-27)22-21(24(32)29-4)20-16-19(17-8-9-17)23(30-25(20)38-22)31(39(6,35)36)15-7-12-28(3,37-5)26(33)34/h10-11,13,16-17H,7-9,12,14-15H2,1-6H3,(H,29,32)(H,33,34)
• InChIKey: HRBHDWPICPOGDN-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 139.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid?

The IUPAC name of 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid (CID 123206401) is 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid.

What is the SMILES notation for 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid?

The canonical SMILES for 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid is CNC(=O)c1c(C2=CCC(C)(C)C=C2)oc2nc(N(CCCC(C)(OC)C(=O)O)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid?

The InChIKey is HRBHDWPICPOGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O7S/c1-27(2)13-10-18(11-14-27)22-21(24(32)29-4)20-16-19(17-8-9-17)23(30-25(20)38-22)31(39(6,35)36)15-7-12-28(3,37-5)26(33)34/h10-11,13,16-17H,7-9,12,14-15H2,1-6H3,(H,29,32)(H,33,34).

What are the key properties of 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid?

5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid has a molecular weight of 559.69 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-cyclopropyl-2-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]-2-methoxy-2-methylpentanoic acid is sourced from PubChem (CID 123206401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).