2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

C31H46N6O7S — CID 170138233

About 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid

2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (PubChem CID 170138233) has the molecular formula C31H46N6O7S and a molecular weight of 646.81 g/mol. Its IUPAC name is 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
• PubChem CID: 170138233
• Molecular Formula: C31H46N6O7S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.31
• IUPAC Name: 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
• SMILES: CNCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)c(C)c1
• InChI: InChI=1S/C31H46N6O7S/c1-21-18-25(44-17-7-11-27(38)33-16-15-32-3)19-22(2)29(21)45(42,43)37-26(31(40)41)20-35-28(39)10-5-4-9-24-13-12-23-8-6-14-34-30(23)36-24/h12-13,18-19,26,32,37H,4-11,14-17,20H2,1-3H3,(H,33,38)(H,34,36)(H,35,39)(H,40,41)
• InChIKey: OJEJGPPGAUEAMZ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 187.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The IUPAC name of 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid (CID 170138233) is 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid.

What is the SMILES notation for 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The canonical SMILES for 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is CNCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)O)c(C)c1.

What is the InChIKey of 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

The InChIKey is OJEJGPPGAUEAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N6O7S/c1-21-18-25(44-17-7-11-27(38)33-16-15-32-3)19-22(2)29(21)45(42,43)37-26(31(40)41)20-35-28(39)10-5-4-9-24-13-12-23-8-6-14-34-30(23)36-24/h12-13,18-19,26,32,37H,4-11,14-17,20H2,1-3H3,(H,33,38)(H,34,36)(H,35,39)(H,40,41).

What are the key properties of 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid?

2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid has a molecular weight of 646.81 g/mol, XLogP of 1.81, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dimethyl-4-[4-[2-(methylamino)ethylamino]-4-oxobutoxy]phenyl]sulfonylamino]-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid is sourced from PubChem (CID 170138233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).