2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid

C31H41N5O9S — CID 172514018

About 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 172514018) has the molecular formula C31H41N5O9S and a molecular weight of 659.76 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 172514018
• Molecular Formula: C31H41N5O9S
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.26
• IUPAC Name: 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: CC1(NC(=O)OC(C)(C)C)C=CN(c2cnc(Sc3cccc(NC(=O)COCCOCCOCCOCC(=O)O)c3)cn2)C=C1
• InChI: InChI=1S/C31H41N5O9S/c1-30(2,3)45-29(40)35-31(4)8-10-36(11-9-31)25-19-33-27(20-32-25)46-24-7-5-6-23(18-24)34-26(37)21-43-16-14-41-12-13-42-15-17-44-22-28(38)39/h5-11,18-20H,12-17,21-22H2,1-4H3,(H,34,37)(H,35,40)(H,38,39)
• InChIKey: MKTITUIIRABHPX-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 170.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 172514018) is 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid is CC1(NC(=O)OC(C)(C)C)C=CN(c2cnc(Sc3cccc(NC(=O)COCCOCCOCCOCC(=O)O)c3)cn2)C=C1.

What is the InChIKey of 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is MKTITUIIRABHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O9S/c1-30(2,3)45-29(40)35-31(4)8-10-36(11-9-31)25-19-33-27(20-32-25)46-24-7-5-6-23(18-24)34-26(37)21-43-16-14-41-12-13-42-15-17-44-22-28(38)39/h5-11,18-20H,12-17,21-22H2,1-4H3,(H,34,37)(H,35,40)(H,38,39).

What are the key properties of 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 659.76 g/mol, XLogP of 3.85, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[3-[5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyridinyl]pyrazin-2-yl]sulfanylanilino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 172514018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).