methyl 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]propanoate

C32H48N6O7S — CID 145159648

About methyl 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]propanoate

methyl 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]propanoate (PubChem CID 145159648) has the molecular formula C32H48N6O7S and a molecular weight of 660.84 g/mol. Its IUPAC name is methyl 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]propanoate.

Molecular Properties

• Compound Name: methyl 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]propanoate
• PubChem CID: 145159648
• Molecular Formula: C32H48N6O7S
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.33
• IUPAC Name: methyl 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]propanoate
• SMILES: CNCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)OC)c(C)c1
• InChI: InChI=1S/C32H48N6O7S/c1-22-19-26(45-18-8-12-28(39)34-17-16-33-3)20-23(2)30(22)46(42,43)38-27(32(41)44-4)21-36-29(40)11-6-5-10-25-14-13-24-9-7-15-35-31(24)37-25/h13-14,19-20,27,33,38H,5-12,15-18,21H2,1-4H3,(H,34,39)(H,35,37)(H,36,40)
• InChIKey: QNLZYKNYLJARAS-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 176.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 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]propanoate?

The IUPAC name of methyl 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]propanoate (CID 145159648) is methyl 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]propanoate.

What is the SMILES notation for methyl 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]propanoate?

The canonical SMILES for methyl 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]propanoate is CNCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)CCCCc2ccc3c(n2)NCCC3)C(=O)OC)c(C)c1.

What is the InChIKey of methyl 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]propanoate?

The InChIKey is QNLZYKNYLJARAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O7S/c1-22-19-26(45-18-8-12-28(39)34-17-16-33-3)20-23(2)30(22)46(42,43)38-27(32(41)44-4)21-36-29(40)11-6-5-10-25-14-13-24-9-7-15-35-31(24)37-25/h13-14,19-20,27,33,38H,5-12,15-18,21H2,1-4H3,(H,34,39)(H,35,37)(H,36,40).

What are the key properties of methyl 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]propanoate?

methyl 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]propanoate has a molecular weight of 660.84 g/mol, XLogP of 1.90, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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]propanoate is sourced from PubChem (CID 145159648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).