[2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate

C77H124Br6N4O29 — CID 154626534

About [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate

[2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate (PubChem CID 154626534) has the molecular formula C77H124Br6N4O29 and a molecular weight of 2049.26 g/mol. Its IUPAC name is [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate
• PubChem CID: 154626534
• Molecular Formula: C77H124Br6N4O29
• Molecular Weight: 2049.26 g/mol
• Exact Mass: 2042.35
• IUPAC Name: [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate
• SMILES: CC(C)(Br)C(=O)CCC(C)(COC(=O)C(C)(C)Br)C(=O)NCC(CNC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)(CNC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN1C(=O)C2C3C=CC(O3)C2C1=O
• InChI: InChI=1S/C77H124Br6N4O29/c1-68(2,78)55(88)18-19-74(13,47-111-63(94)69(3,4)79)60(91)84-44-77(45-85-61(92)75(14,48-112-64(95)70(5,6)80)49-113-65(96)71(7,8)81,46-86-62(93)76(15,50-114-66(97)72(9,10)82)51-115-67(98)73(11,12)83)52-110-43-42-109-41-40-108-39-38-107-37-36-106-35-34-105-33-32-104-31-30-103-29-28-102-27-26-101-25-24-100-23-22-99-21-20-87-58(89)56-53-16-17-54(116-53)57(56)59(87)90/h16-17,53-54,56-57H,18-52H2,1-15H3,(H,84,91)(H,85,92)(H,86,93)
• InChIKey: BWYHEBUDRSTHIR-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 393.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 66
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2049.26
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate?

The IUPAC name of [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate (CID 154626534) is [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate.

What is the SMILES notation for [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate?

The canonical SMILES for [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)CCC(C)(COC(=O)C(C)(C)Br)C(=O)NCC(CNC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)(CNC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN1C(=O)C2C3C=CC(O3)C2C1=O.

What is the InChIKey of [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate?

The InChIKey is BWYHEBUDRSTHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H124Br6N4O29/c1-68(2,78)55(88)18-19-74(13,47-111-63(94)69(3,4)79)60(91)84-44-77(45-85-61(92)75(14,48-112-64(95)70(5,6)80)49-113-65(96)71(7,8)81,46-86-62(93)76(15,50-114-66(97)72(9,10)82)51-115-67(98)73(11,12)83)52-110-43-42-109-41-40-108-39-38-107-37-36-106-35-34-105-33-32-104-31-30-103-29-28-102-27-26-101-25-24-100-23-22-99-21-20-87-58(89)56-53-16-17-54(116-53)57(56)59(87)90/h16-17,53-54,56-57H,18-52H2,1-15H3,(H,84,91)(H,85,92)(H,86,93).

What are the key properties of [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate?

[2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate has a molecular weight of 2049.26 g/mol, XLogP of 6.58, 66 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2,2-bis[[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]carbamoyl]-6-bromo-2,6-dimethyl-5-oxoheptyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 154626534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).