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

C27H35N3O6S — CID 123596295

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

methyl 5-[[5-cyclopropyl-2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoate (PubChem CID 123596295) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is methyl 5-[[5-cyclopropyl-2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[[5-cyclopropyl-2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoate
• PubChem CID: 123596295
• Molecular Formula: C27H35N3O6S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.22
• IUPAC Name: methyl 5-[[5-cyclopropyl-2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoate
• SMILES: CNC(=O)c1c(C2(C)C=CC(C)=CC2)oc2nc(N(CCCCC(=O)OC)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C27H35N3O6S/c1-17-11-13-27(2,14-12-17)23-22(25(32)28-3)20-16-19(18-9-10-18)24(29-26(20)36-23)30(37(5,33)34)15-7-6-8-21(31)35-4/h11-13,16,18H,6-10,14-15H2,1-5H3,(H,28,32)
• InChIKey: KCLIVNDJBLEODR-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 118.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[[5-cyclopropyl-2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoate (CID 123596295) is methyl 5-[[5-cyclopropyl-2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoate.

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

The canonical SMILES for methyl 5-[[5-cyclopropyl-2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoate is CNC(=O)c1c(C2(C)C=CC(C)=CC2)oc2nc(N(CCCCC(=O)OC)S(C)(=O)=O)c(C3CC3)cc12.

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

The InChIKey is KCLIVNDJBLEODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-17-11-13-27(2,14-12-17)23-22(25(32)28-3)20-16-19(18-9-10-18)24(29-26(20)36-23)30(37(5,33)34)15-7-6-8-21(31)35-4/h11-13,16,18H,6-10,14-15H2,1-5H3,(H,28,32).

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

methyl 5-[[5-cyclopropyl-2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoate has a molecular weight of 529.66 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-cyclopropyl-2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-6-yl]-methylsulfonylamino]pentanoate is sourced from PubChem (CID 123596295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).