2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid

C81H128N4O21 — CID 159997396

About 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid

2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid (PubChem CID 159997396) has the molecular formula C81H128N4O21 and a molecular weight of 1493.92 g/mol. Its IUPAC name is 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid.

Molecular Properties

• Compound Name: 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid
• PubChem CID: 159997396
• Molecular Formula: C81H128N4O21
• Molecular Weight: 1493.92 g/mol
• Exact Mass: 1492.91
• IUPAC Name: 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid
• SMILES: CCC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CC(=O)NCCCCC(NC(=O)CC(=O)NC(CC(C)C)C(=O)OC1COC2C(CC(=O)C(CC(=O)CCCCCCCCC(=O)CCCCCC(CC(=O)CC(C)=O)C(=O)O)CC(C)C)COC12)C(=O)OCc1ccccc1
• InChI: InChI=1S/C81H128N4O21/c1-11-59(40-53(2)3)78(97)101-38-28-16-17-29-39-102-80(99)67(42-55(6)7)84-72(92)48-71(91)82-37-27-26-36-66(79(98)105-50-58-30-20-18-21-31-58)83-73(93)49-74(94)85-68(43-56(8)9)81(100)106-70-52-104-75-62(51-103-76(70)75)47-69(90)61(41-54(4)5)46-64(88)35-24-15-13-12-14-23-33-63(87)34-25-19-22-32-60(77(95)96)45-65(89)44-57(10)86/h18,20-21,30-31,53-56,59-62,66-68,70,75-76H,11-17,19,22-29,32-52H2,1-10H3,(H,82,91)(H,83,93)(H,84,92)(H,85,94)(H,95,96)
• InChIKey: MYARLMPYIYAJRY-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 362.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 60
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.92
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid?

The IUPAC name of 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid (CID 159997396) is 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid.

What is the SMILES notation for 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid?

The canonical SMILES for 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid is CCC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CC(=O)NCCCCC(NC(=O)CC(=O)NC(CC(C)C)C(=O)OC1COC2C(CC(=O)C(CC(=O)CCCCCCCCC(=O)CCCCCC(CC(=O)CC(C)=O)C(=O)O)CC(C)C)COC12)C(=O)OCc1ccccc1.

What is the InChIKey of 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid?

The InChIKey is MYARLMPYIYAJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H128N4O21/c1-11-59(40-53(2)3)78(97)101-38-28-16-17-29-39-102-80(99)67(42-55(6)7)84-72(92)48-71(91)82-37-27-26-36-66(79(98)105-50-58-30-20-18-21-31-58)83-73(93)49-74(94)85-68(43-56(8)9)81(100)106-70-52-104-75-62(51-103-76(70)75)47-69(90)61(41-54(4)5)46-64(88)35-24-15-13-12-14-23-33-63(87)34-25-19-22-32-60(77(95)96)45-65(89)44-57(10)86/h18,20-21,30-31,53-56,59-62,66-68,70,75-76H,11-17,19,22-29,32-52H2,1-10H3,(H,82,91)(H,83,93)(H,84,92)(H,85,94)(H,95,96).

What are the key properties of 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid?

2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid has a molecular weight of 1493.92 g/mol, XLogP of 11.25, 60 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxopentyl)-19-[2-[6-[2-[[3-[[6-[[3-[[1-[6-(2-ethyl-4-methylpentanoyl)oxyhexoxy]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropanoyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl]amino]-3-oxopropanoyl]amino]-4-methylpentanoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]acetyl]-21-methyl-8,17-dioxodocosanoic acid is sourced from PubChem (CID 159997396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).