[5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C103H167N9O45 — CID 90394604

About [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 90394604) has the molecular formula C103H167N9O45 and a molecular weight of 2251.49 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 90394604
• Molecular Formula: C103H167N9O45
• Molecular Weight: 2251.49 g/mol
• Exact Mass: 2250.11
• IUPAC Name: [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(COCCC(O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)NC(=O)CCCCCCCCCCC(=O)NCCOC2(OCCNC(=O)OCc3ccccc3)CCCCC2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C103H167N9O45/c1-68(113)109-89-95(152-77(10)122)92(149-74(7)119)81(62-143-71(4)116)155-98(89)140-58-55-134-52-49-131-44-36-104-85(126)31-41-137-65-102(66-138-42-32-86(127)105-37-45-132-50-53-135-56-59-141-99-90(110-69(2)114)96(153-78(11)123)93(150-75(8)120)82(156-99)63-144-72(5)117,67-139-43-33-87(128)106-38-46-133-51-54-136-57-60-142-100-91(111-70(3)115)97(154-79(12)124)94(151-76(9)121)83(157-100)64-145-73(6)118)112-88(129)30-24-18-16-14-13-15-17-23-29-84(125)107-39-47-147-103(34-25-20-26-35-103)148-48-40-108-101(130)146-61-80-27-21-19-22-28-80/h19,21-22,27-28,81-83,85,89-100,104,126H,13-18,20,23-26,29-67H2,1-12H3,(H,105,127)(H,106,128)(H,107,125)(H,108,130)(H,109,113)(H,110,114)(H,111,115)(H,112,129)
• InChIKey: RWGPAECMBSHMJK-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 667.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 46
• Rotatable Bonds: 83
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2251.49
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 90394604) is [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(COCCC(O)NCCOCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)NC(=O)CCCCCCCCCCC(=O)NCCOC2(OCCNC(=O)OCc3ccccc3)CCCCC2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is RWGPAECMBSHMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H167N9O45/c1-68(113)109-89-95(152-77(10)122)92(149-74(7)119)81(62-143-71(4)116)155-98(89)140-58-55-134-52-49-131-44-36-104-85(126)31-41-137-65-102(66-138-42-32-86(127)105-37-45-132-50-53-135-56-59-141-99-90(110-69(2)114)96(153-78(11)123)93(150-75(8)120)82(156-99)63-144-72(5)117,67-139-43-33-87(128)106-38-46-133-51-54-136-57-60-142-100-91(111-70(3)115)97(154-79(12)124)94(151-76(9)121)83(157-100)64-145-73(6)118)112-88(129)30-24-18-16-14-13-15-17-23-29-84(125)107-39-47-147-103(34-25-20-26-35-103)148-48-40-108-101(130)146-61-80-27-21-19-22-28-80/h19,21-22,27-28,81-83,85,89-100,104,126H,13-18,20,23-26,29-67H2,1-12H3,(H,105,127)(H,106,128)(H,107,125)(H,108,130)(H,109,113)(H,110,114)(H,111,115)(H,112,129).

What are the key properties of [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 2251.49 g/mol, XLogP of 0.96, 83 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[2-[[3-[3-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[12-oxo-12-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]dodecanoyl]amino]propoxy]-1-hydroxypropyl]amino]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 90394604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).