[5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid

C94H148N16O34 — CID 158882697

About [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid

[5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid (PubChem CID 158882697) has the molecular formula C94H148N16O34 and a molecular weight of 2046.30 g/mol. Its IUPAC name is [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
• PubChem CID: 158882697
• Molecular Formula: C94H148N16O34
• Molecular Weight: 2046.30 g/mol
• Exact Mass: 2045.03
• IUPAC Name: [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
• SMILES: CCC1OC(OCCCCC(=O)NCCCC(=O)CCNC(=O)c2cc(OCCNC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])cc(C(=O)NCCC(=O)CCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1OC(C)=O.[N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NCCOc1cc(C(=O)NCCC(=O)O)cc(C(=O)NCCC(=O)O)c1
• InChI: InChI=1S/C67H108N10O22.C27H40N6O12/c1-9-55-62(96-48(7)80)44(3)60(75-46(5)78)66(98-55)94-30-13-11-19-57(84)69-24-15-17-52(82)21-26-72-64(87)50-41-51(43-54(42-50)93-34-28-71-59(86)23-32-89-35-37-91-39-40-92-38-36-90-33-29-74-77-68)65(88)73-27-22-53(83)18-16-25-70-58(85)20-12-14-31-95-67-61(76-47(6)79)45(4)63(97-49(8)81)56(10-2)99-67;28-33-32-7-9-42-12-14-44-16-15-43-13-11-41-8-3-23(34)29-6-10-45-22-18-20(26(39)30-4-1-24(35)36)17-21(19-22)27(40)31-5-2-25(37)38/h41-45,55-56,60-63,66-67H,9-40H2,1-8H3,(H,69,84)(H,70,85)(H,71,86)(H,72,87)(H,73,88)(H,75,78)(H,76,79);17-19H,1-16H2,(H,29,34)(H,30,39)(H,31,40)(H,35,36)(H,37,38)
• InChIKey: JDFNTGMHFJKTEW-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 679.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 80
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2046.30
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid?

The IUPAC name of [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid (CID 158882697) is [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid.

What is the SMILES notation for [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid?

The canonical SMILES for [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid is CCC1OC(OCCCCC(=O)NCCCC(=O)CCNC(=O)c2cc(OCCNC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])cc(C(=O)NCCC(=O)CCCNC(=O)CCCCOC3OC(CC)C(OC(C)=O)C(C)C3NC(C)=O)c2)C(NC(C)=O)C(C)C1OC(C)=O.[N-]=[N+]=NCCOCCOCCOCCOCCC(=O)NCCOc1cc(C(=O)NCCC(=O)O)cc(C(=O)NCCC(=O)O)c1.

What is the InChIKey of [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid?

The InChIKey is JDFNTGMHFJKTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H108N10O22.C27H40N6O12/c1-9-55-62(96-48(7)80)44(3)60(75-46(5)78)66(98-55)94-30-13-11-19-57(84)69-24-15-17-52(82)21-26-72-64(87)50-41-51(43-54(42-50)93-34-28-71-59(86)23-32-89-35-37-91-39-40-92-38-36-90-33-29-74-77-68)65(88)73-27-22-53(83)18-16-25-70-58(85)20-12-14-31-95-67-61(76-47(6)79)45(4)63(97-49(8)81)56(10-2)99-67;28-33-32-7-9-42-12-14-44-16-15-43-13-11-41-8-3-23(34)29-6-10-45-22-18-20(26(39)30-4-1-24(35)36)17-21(19-22)27(40)31-5-2-25(37)38/h41-45,55-56,60-63,66-67H,9-40H2,1-8H3,(H,69,84)(H,70,85)(H,71,86)(H,72,87)(H,73,88)(H,75,78)(H,76,79);17-19H,1-16H2,(H,29,34)(H,30,39)(H,31,40)(H,35,36)(H,37,38).

What are the key properties of [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid?

[5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid has a molecular weight of 2046.30 g/mol, XLogP of 4.27, 80 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[5-[[6-[[3-[[6-[5-(3-acetamido-5-acetyloxy-6-ethyl-4-methyloxan-2-yl)oxypentanoylamino]-3-oxohexyl]carbamoyl]-5-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]benzoyl]amino]-4-oxohexyl]amino]-5-oxopentoxy]-2-ethyl-4-methyloxan-3-yl] acetate;3-[[3-[2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]-5-(2-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 158882697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).