[1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate

C45H69Br3N4O16 — CID 123929013

About [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate

[1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate (PubChem CID 123929013) has the molecular formula C45H69Br3N4O16 and a molecular weight of 1161.77 g/mol. Its IUPAC name is [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate.

Molecular Properties

• Compound Name: [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate
• PubChem CID: 123929013
• Molecular Formula: C45H69Br3N4O16
• Molecular Weight: 1161.77 g/mol
• Exact Mass: 1158.23
• IUPAC Name: [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate
• SMILES: CC(C)(Br)C(=O)OC(C)(C)C(=O)NCC(CNC(=O)C(C)(C)OC(=O)C(C)(C)Br)(CNC(=O)C(C)(C)OC(=O)C(C)(C)Br)COCCOCCOCCOCCn1c(O)c2c(c1O)C1C=CC2O1
• InChI: InChI=1S/C45H69Br3N4O16/c1-39(2,46)36(58)66-42(7,8)33(55)49-23-45(24-50-34(56)43(9,10)67-37(59)40(3,4)47,25-51-35(57)44(11,12)68-38(60)41(5,6)48)26-64-22-21-63-20-19-62-18-17-61-16-15-52-31(53)29-27-13-14-28(65-27)30(29)32(52)54/h13-14,27-28,53-54H,15-26H2,1-12H3,(H,49,55)(H,50,56)(H,51,57)
• InChIKey: COSWOVLOWTVZCH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 257.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.77
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate?

The IUPAC name of [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate (CID 123929013) is [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate.

What is the SMILES notation for [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate?

The canonical SMILES for [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OC(C)(C)C(=O)NCC(CNC(=O)C(C)(C)OC(=O)C(C)(C)Br)(CNC(=O)C(C)(C)OC(=O)C(C)(C)Br)COCCOCCOCCOCCn1c(O)c2c(c1O)C1C=CC2O1.

What is the InChIKey of [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate?

The InChIKey is COSWOVLOWTVZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69Br3N4O16/c1-39(2,46)36(58)66-42(7,8)33(55)49-23-45(24-50-34(56)43(9,10)67-37(59)40(3,4)47,25-51-35(57)44(11,12)68-38(60)41(5,6)48)26-64-22-21-63-20-19-62-18-17-61-16-15-52-31(53)29-27-13-14-28(65-27)30(29)32(52)54/h13-14,27-28,53-54H,15-26H2,1-12H3,(H,49,55)(H,50,56)(H,51,57).

What are the key properties of [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate?

[1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate has a molecular weight of 1161.77 g/mol, XLogP of 4.47, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2,2-bis[[[2-(2-bromo-2-methylpropanoyl)oxy-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-2-methyl-1-oxopropan-2-yl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 123929013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).