2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

C53H84N2O14S — CID 163835206

About 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (PubChem CID 163835206) has the molecular formula C53H84N2O14S and a molecular weight of 1005.32 g/mol. Its IUPAC name is 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• PubChem CID: 163835206
• Molecular Formula: C53H84N2O14S
• Molecular Weight: 1005.32 g/mol
• Exact Mass: 1004.56
• IUPAC Name: 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Cc2ccc(C(=O)CCCCCCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1
• InChI: InChI=1S/C53H84N2O14S/c1-53(2,3)69-52(61)25-19-13-11-9-7-5-4-6-8-10-12-16-20-34-68-47-28-30-48(31-29-47)70(62,63)43-45-27-26-44(40-55-45)49(57)23-17-14-15-18-24-50(58)54-32-35-65-37-38-66-41-46(56)22-21-33-64-36-39-67-42-51(59)60/h26-31,40H,4-25,32-39,41-43H2,1-3H3,(H,54,58)(H,59,60)
• InChIKey: OHDOBJUEBRADPN-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 220.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.32
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (CID 163835206) is 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Cc2ccc(C(=O)CCCCCCC(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1.

What is the InChIKey of 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The InChIKey is OHDOBJUEBRADPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H84N2O14S/c1-53(2,3)69-52(61)25-19-13-11-9-7-5-4-6-8-10-12-16-20-34-68-47-28-30-48(31-29-47)70(62,63)43-45-27-26-44(40-55-45)49(57)23-17-14-15-18-24-50(58)54-32-35-65-37-38-66-41-46(56)22-21-33-64-36-39-67-42-51(59)60/h26-31,40H,4-25,32-39,41-43H2,1-3H3,(H,54,58)(H,59,60).

What are the key properties of 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid has a molecular weight of 1005.32 g/mol, XLogP of 9.38, 45 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[2-[2-[[8-[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecoxy]phenyl]sulfonylmethyl]-3-pyridinyl]-8-oxooctanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is sourced from PubChem (CID 163835206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).