tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate

C75H101N9O16 — CID 146185882

About tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate

tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate (PubChem CID 146185882) has the molecular formula C75H101N9O16 and a molecular weight of 1384.68 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate
• PubChem CID: 146185882
• Molecular Formula: C75H101N9O16
• Molecular Weight: 1384.68 g/mol
• Exact Mass: 1383.74
• IUPAC Name: tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate
• SMILES: CC#C[C@]12CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)CCCC(=O)N5CCN(C(=O)OC(C)(C)C)CC5C(=O)N5CCN(C(=O)OC(C)(C)C)CC5C(=O)NCCCOCCOCCOCCCNc5cccc6c5C(O)N(C5CCC(=O)NC5=O)C6=O)cc4)C[C@@]31CO2
• InChI: InChI=1S/C75H101N9O16/c1-9-28-75-29-27-56-53-23-19-49-43-51(85)22-24-52(49)63(53)55(44-74(56,75)47-98-75)48-17-20-50(21-18-48)79(8)32-11-16-62(87)82-35-33-81(71(94)100-73(5,6)7)46-60(82)68(91)83-36-34-80(70(93)99-72(2,3)4)45-59(83)65(88)77-31-13-38-96-40-42-97-41-39-95-37-12-30-76-57-15-10-14-54-64(57)69(92)84(67(54)90)58-25-26-61(86)78-66(58)89/h10,14-15,17-18,20-21,43,53,55-56,58-60,69,76,92H,11-13,16,19,22-27,29-42,44-47H2,1-8H3,(H,77,88)(H,78,86,89)/t53-,55+,56-,58?,59?,60?,69?,74+,75-/m0/s1
• InChIKey: CJJHRTHTOCFGMZ-GPCNVFOJSA-N
• XLogP: 6.78
• TPSA: 284.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.68
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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 tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate (CID 146185882) is tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate is CC#C[C@]12CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)CCCC(=O)N5CCN(C(=O)OC(C)(C)C)CC5C(=O)N5CCN(C(=O)OC(C)(C)C)CC5C(=O)NCCCOCCOCCOCCCNc5cccc6c5C(O)N(C5CCC(=O)NC5=O)C6=O)cc4)C[C@@]31CO2.

What is the InChIKey of tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate?

The InChIKey is CJJHRTHTOCFGMZ-GPCNVFOJSA-N. The full InChI is InChI=1S/C75H101N9O16/c1-9-28-75-29-27-56-53-23-19-49-43-51(85)22-24-52(49)63(53)55(44-74(56,75)47-98-75)48-17-20-50(21-18-48)79(8)32-11-16-62(87)82-35-33-81(71(94)100-73(5,6)7)46-60(82)68(91)83-36-34-80(70(93)99-72(2,3)4)45-59(83)65(88)77-31-13-38-96-40-42-97-41-39-95-37-12-30-76-57-15-10-14-54-64(57)69(92)84(67(54)90)58-25-26-61(86)78-66(58)89/h10,14-15,17-18,20-21,43,53,55-56,58-60,69,76,92H,11-13,16,19,22-27,29-42,44-47H2,1-8H3,(H,77,88)(H,78,86,89)/t53-,55+,56-,58?,59?,60?,69?,74+,75-/m0/s1.

What are the key properties of tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate?

tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate has a molecular weight of 1384.68 g/mol, XLogP of 6.78, 24 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-4-[4-[N-methyl-4-[(1S,2S,5R,8S,10R)-15-oxo-5-prop-1-ynyl-6-oxapentacyclo[9.8.0.02,8.05,8.012,17]nonadeca-11,16-dien-10-yl]anilino]butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 146185882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).