(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate

C79H124N8O27 — CID 176722630

About (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate (PubChem CID 176722630) has the molecular formula C79H124N8O27 and a molecular weight of 1617.89 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 176722630
• Molecular Formula: C79H124N8O27
• Molecular Weight: 1617.89 g/mol
• Exact Mass: 1616.86
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCCC[C@H](NC(=O)CCC(=O)ON1C(=O)CCC1=O)C(=O)NCCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C79H124N8O27/c1-98-35-37-102-43-45-106-51-53-110-59-61-112-57-55-108-49-47-104-41-39-100-33-27-71(89)80-29-11-9-16-67(85-73(91)28-34-101-40-42-105-48-50-109-56-58-113-62-60-111-54-52-107-46-44-103-38-36-99-2)78(96)82-30-12-10-17-68(84-72(90)23-26-77(95)114-87-75(93)24-25-76(87)94)79(97)83-32-31-81-70(88)19-7-8-20-74(92)86-63-66-15-4-3-13-64(66)21-22-65-14-5-6-18-69(65)86/h3-6,13-15,18,67-68H,7-12,16-17,19-20,23-63H2,1-2H3,(H,80,89)(H,81,88)(H,82,96)(H,83,97)(H,84,90)(H,85,91)/t67-,68-/m0/s1
• InChIKey: BKDWEMGHQKHGFM-NZTQFBENSA-N
• XLogP: 1.96
• TPSA: 406.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 74
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.89
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate (CID 176722630) is (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate is COCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOC)C(=O)NCCCC[C@H](NC(=O)CCC(=O)ON1C(=O)CCC1=O)C(=O)NCCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

The InChIKey is BKDWEMGHQKHGFM-NZTQFBENSA-N. The full InChI is InChI=1S/C79H124N8O27/c1-98-35-37-102-43-45-106-51-53-110-59-61-112-57-55-108-49-47-104-41-39-100-33-27-71(89)80-29-11-9-16-67(85-73(91)28-34-101-40-42-105-48-50-109-56-58-113-62-60-111-54-52-107-46-44-103-38-36-99-2)78(96)82-30-12-10-17-68(84-72(90)23-26-77(95)114-87-75(93)24-25-76(87)94)79(97)83-32-31-81-70(88)19-7-8-20-74(92)86-63-66-15-4-3-13-64(66)21-22-65-14-5-6-18-69(65)86/h3-6,13-15,18,67-68H,7-12,16-17,19-20,23-63H2,1-2H3,(H,80,89)(H,81,88)(H,82,96)(H,83,97)(H,84,90)(H,85,91)/t67-,68-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate has a molecular weight of 1617.89 g/mol, XLogP of 1.96, 74 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]ethylamino]-6-[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 176722630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).