2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid

C29H35N3O6S — CID 66663344

IUPAC2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CS(=O)(=O)NCCCC3CCCC3C(=O)O)c(C3CC3)cc12
InChIInChI=1S/C29H35N3O6S/c1-17-8-10-20(11-9-17)26-25(27(33)30-2)23-15-22(19-12-13-19)24(32-28(23)38-26)16-39(36,37)31-14-4-6-18-5-3-7-21(18)29(34)35/h8-11,15,18-19,21,31H,3-7,12-14,16H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyYVCKPXYXQLIOLA-UHFFFAOYSA-N
MW553.68 g/mol
LogP4.74
Rot. Bonds11

About 2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid

2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid (PubChem CID 66663344) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid
PubChem CID66663344
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CS(=O)(=O)NCCCC3CCCC3C(=O)O)c(C3CC3)cc12
InChIInChI=1S/C29H35N3O6S/c1-17-8-10-20(11-9-17)26-25(27(33)30-2)23-15-22(19-12-13-19)24(32-28(23)38-26)16-39(36,37)31-14-4-6-18-5-3-7-21(18)29(34)35/h8-11,15,18-19,21,31H,3-7,12-14,16H2,1-2H3,(H,30,33)(H,34,35)
InChIKeyYVCKPXYXQLIOLA-UHFFFAOYSA-N
XLogP4.74
TPSA138.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid (CID 66663344) is 2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CS(=O)(=O)NCCCC3CCCC3C(=O)O)c(C3CC3)cc12.
What is the InChIKey of 2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid?
The InChIKey is YVCKPXYXQLIOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-17-8-10-20(11-9-17)26-25(27(33)30-2)23-15-22(19-12-13-19)24(32-28(23)38-26)16-39(36,37)31-14-4-6-18-5-3-7-21(18)29(34)35/h8-11,15,18-19,21,31H,3-7,12-14,16H2,1-2H3,(H,30,33)(H,34,35).
What are the key properties of 2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid?
2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid has a molecular weight of 553.68 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-cyclopropyl-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridin-6-yl]methylsulfonylamino]propyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66663344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).