5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine

C35H39N4O7S- — CID 77160025

About 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine

5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine (PubChem CID 77160025) has the molecular formula C35H39N4O7S- and a molecular weight of 659.79 g/mol. Its IUPAC name is 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
• PubChem CID: 77160025
• Molecular Formula: C35H39N4O7S-
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.25
• IUPAC Name: 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCCC(C)C(=O)NC(C(=O)OC)c3ccccc3)S(=O)[O-])c(C3CC3)cc12
• InChI: InChI=1S/C35H40N4O7S/c1-21-12-14-25(15-13-21)31-29(33(41)36-3)27-19-26(23-16-17-23)28(37-34(27)46-31)20-39(47(43)44)18-8-9-22(2)32(40)38-30(35(42)45-4)24-10-6-5-7-11-24/h5-7,10-15,19,22-23,30H,8-9,16-18,20H2,1-4H3,(H,36,41)(H,38,40)(H,43,44)/p-1
• InChIKey: CEMUHKWDIGMQCF-UHFFFAOYSA-M
• XLogP: 5.08
• TPSA: 153.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

The IUPAC name of 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine (CID 77160025) is 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine.

What is the SMILES notation for 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

The canonical SMILES for 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(CN(CCCC(C)C(=O)NC(C(=O)OC)c3ccccc3)S(=O)[O-])c(C3CC3)cc12.

What is the InChIKey of 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

The InChIKey is CEMUHKWDIGMQCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H40N4O7S/c1-21-12-14-25(15-13-21)31-29(33(41)36-3)27-19-26(23-16-17-23)28(37-34(27)46-31)20-39(47(43)44)18-8-9-22(2)32(40)38-30(35(42)45-4)24-10-6-5-7-11-24/h5-7,10-15,19,22-23,30H,8-9,16-18,20H2,1-4H3,(H,36,41)(H,38,40)(H,43,44)/p-1.

What are the key properties of 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine?

5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine has a molecular weight of 659.79 g/mol, XLogP of 5.08, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-6-[[[5-[(2-methoxy-2-oxo-1-phenylethyl)amino]-4-methyl-5-oxopentyl]-sulfinatoamino]methyl]-3-(methylcarbamoyl)-2-(4-methylphenyl)furo[2,3-b]pyridine is sourced from PubChem (CID 77160025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).