4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide

C69H87N9O14 — CID 146185847

About 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide

4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide (PubChem CID 146185847) has the molecular formula C69H87N9O14 and a molecular weight of 1266.50 g/mol. Its IUPAC name is 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide
• PubChem CID: 146185847
• Molecular Formula: C69H87N9O14
• Molecular Weight: 1266.50 g/mol
• Exact Mass: 1265.64
• IUPAC Name: 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide
• SMILES: CC#C[C@]12CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)CCCC(=O)N5CCN(C(C)=O)CC5C(=O)N5CCN(C(C)=O)CC5C(=O)NCCCOCCOCCOCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)C[C@@]31CO2
• InChI: InChI=1S/C69H87N9O14/c1-5-24-69-25-23-54-51-19-15-47-39-49(81)18-20-50(47)61(51)53(40-68(54,69)43-92-69)46-13-16-48(17-14-46)73(4)28-7-12-60(83)76-31-29-75(45(3)80)42-58(76)66(87)77-32-30-74(44(2)79)41-57(77)63(84)71-27-9-34-90-36-38-91-37-35-89-33-8-26-70-55-11-6-10-52-62(55)67(88)78(65(52)86)56-21-22-59(82)72-64(56)85/h6,10-11,13-14,16-17,39,51,53-54,56-58,70H,7-9,12,15,18-23,25-38,40-43H2,1-4H3,(H,71,84)(H,72,82,85)/t51-,53+,54-,56?,57?,58?,68+,69-/m0/s1
• InChIKey: FPTLZMQATPCBEQ-JQJVHVATSA-N
• XLogP: 4.15
• TPSA: 263.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.50
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide?

The IUPAC name of 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide (CID 146185847) is 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide.

What is the SMILES notation for 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide?

The canonical SMILES for 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide is CC#C[C@]12CC[C@H]3[C@@H]4CCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)CCCC(=O)N5CCN(C(C)=O)CC5C(=O)N5CCN(C(C)=O)CC5C(=O)NCCCOCCOCCOCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)C[C@@]31CO2.

What is the InChIKey of 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide?

The InChIKey is FPTLZMQATPCBEQ-JQJVHVATSA-N. The full InChI is InChI=1S/C69H87N9O14/c1-5-24-69-25-23-54-51-19-15-47-39-49(81)18-20-50(47)61(51)53(40-68(54,69)43-92-69)46-13-16-48(17-14-46)73(4)28-7-12-60(83)76-31-29-75(45(3)80)42-58(76)66(87)77-32-30-74(44(2)79)41-57(77)63(84)71-27-9-34-90-36-38-91-37-35-89-33-8-26-70-55-11-6-10-52-62(55)67(88)78(65(52)86)56-21-22-59(82)72-64(56)85/h6,10-11,13-14,16-17,39,51,53-54,56-58,70H,7-9,12,15,18-23,25-38,40-43H2,1-4H3,(H,71,84)(H,72,82,85)/t51-,53+,54-,56?,57?,58?,68+,69-/m0/s1.

What are the key properties of 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide?

4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide has a molecular weight of 1266.50 g/mol, XLogP of 4.15, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-1-[4-acetyl-1-[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-2-carbonyl]-N-[3-[2-[2-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]ethoxy]ethoxy]propyl]piperazine-2-carboxamide is sourced from PubChem (CID 146185847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).