[2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate

C79H103N5O14 — CID 172522270

About [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate

[2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate (PubChem CID 172522270) has the molecular formula C79H103N5O14 and a molecular weight of 1346.71 g/mol. Its IUPAC name is [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate.

Molecular Properties

• Compound Name: [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate
• PubChem CID: 172522270
• Molecular Formula: C79H103N5O14
• Molecular Weight: 1346.71 g/mol
• Exact Mass: 1345.75
• IUPAC Name: [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate
• SMILES: CCn1cc(CCC(C)C(=O)OCC(COC(=O)C(C)CCc2cn(CC)c3ccccc23)OC(=O)CCCN(CCCC(=O)OC(COC(=O)C(C)CCc2cn(CC)c3ccccc23)COC(=O)C(C)CCc2cn(CC)c3ccccc23)C(=O)OC(C)(C)C)c2ccccc21
• InChI: InChI=1S/C79H103N5O14/c1-12-80-46-58(64-26-16-20-30-68(64)80)40-36-54(5)74(87)92-50-62(51-93-75(88)55(6)37-41-59-47-81(13-2)69-31-21-17-27-65(59)69)96-72(85)34-24-44-84(78(91)98-79(9,10)11)45-25-35-73(86)97-63(52-94-76(89)56(7)38-42-60-48-82(14-3)70-32-22-18-28-66(60)70)53-95-77(90)57(8)39-43-61-49-83(15-4)71-33-23-19-29-67(61)71/h16-23,26-33,46-49,54-57,62-63H,12-15,24-25,34-45,50-53H2,1-11H3
• InChIKey: BMSIMRQLBTWCEB-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 207.06 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.71
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate?

The IUPAC name of [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate (CID 172522270) is [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate.

What is the SMILES notation for [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate?

The canonical SMILES for [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate is CCn1cc(CCC(C)C(=O)OCC(COC(=O)C(C)CCc2cn(CC)c3ccccc23)OC(=O)CCCN(CCCC(=O)OC(COC(=O)C(C)CCc2cn(CC)c3ccccc23)COC(=O)C(C)CCc2cn(CC)c3ccccc23)C(=O)OC(C)(C)C)c2ccccc21.

What is the InChIKey of [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate?

The InChIKey is BMSIMRQLBTWCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H103N5O14/c1-12-80-46-58(64-26-16-20-30-68(64)80)40-36-54(5)74(87)92-50-62(51-93-75(88)55(6)37-41-59-47-81(13-2)69-31-21-17-27-65(59)69)96-72(85)34-24-44-84(78(91)98-79(9,10)11)45-25-35-73(86)97-63(52-94-76(89)56(7)38-42-60-48-82(14-3)70-32-22-18-28-66(60)70)53-95-77(90)57(8)39-43-61-49-83(15-4)71-33-23-19-29-67(61)71/h16-23,26-33,46-49,54-57,62-63H,12-15,24-25,34-45,50-53H2,1-11H3.

What are the key properties of [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate?

[2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate has a molecular weight of 1346.71 g/mol, XLogP of 14.75, 38 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[4-[1,3-bis[[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxy]propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]-3-[4-(1-ethylindol-3-yl)-2-methylbutanoyl]oxypropyl] 4-(1-ethylindol-3-yl)-2-methylbutanoate is sourced from PubChem (CID 172522270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).