ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

C65H83FN16O9 — CID 178154312

About ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154312) has the molecular formula C65H83FN16O9 and a molecular weight of 1251.48 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178154312
• Molecular Formula: C65H83FN16O9
• Molecular Weight: 1251.48 g/mol
• Exact Mass: 1250.65
• IUPAC Name: ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)CNC(=O)Cn1nc(C2CCN(C(=O)CCC(=O)NCCCCCCCC(=O)N3CCC(c4ccc(Nc5nc(N6CCC[C@@H](N7CCN(C)C7=O)C6)cnc5C(N)=O)cc4)CC3)CC2)c2c(-c3cc4c(cnn4C)cc3F)cccc21
• InChI: InChI=1S/C65H83FN16O9/c1-4-91-59(88)39-70-55(84)38-69-56(85)41-82-51-14-10-13-48(49-35-52-45(34-50(49)66)36-72-77(52)3)60(51)61(75-82)44-24-30-79(31-25-44)58(87)21-20-54(83)68-26-9-7-5-6-8-15-57(86)78-28-22-43(23-29-78)42-16-18-46(19-17-42)73-64-62(63(67)89)71-37-53(74-64)80-27-11-12-47(40-80)81-33-32-76(2)65(81)90/h10,13-14,16-19,34-37,43-44,47H,4-9,11-12,15,20-33,38-41H2,1-3H3,(H2,67,89)(H,68,83)(H,69,85)(H,70,84)(H,73,74)/t47-/m1/s1
• InChIKey: LFCMOJFVWZVHBQ-QZNUWAOFSA-N
• XLogP: 5.84
• TPSA: 297.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.48
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154312) is ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is CCOC(=O)CNC(=O)CNC(=O)Cn1nc(C2CCN(C(=O)CCC(=O)NCCCCCCCC(=O)N3CCC(c4ccc(Nc5nc(N6CCC[C@@H](N7CCN(C)C7=O)C6)cnc5C(N)=O)cc4)CC3)CC2)c2c(-c3cc4c(cnn4C)cc3F)cccc21.

What is the InChIKey of ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is LFCMOJFVWZVHBQ-QZNUWAOFSA-N. The full InChI is InChI=1S/C65H83FN16O9/c1-4-91-59(88)39-70-55(84)38-69-56(85)41-82-51-14-10-13-48(49-35-52-45(34-50(49)66)36-72-77(52)3)60(51)61(75-82)44-24-30-79(31-25-44)58(87)21-20-54(83)68-26-9-7-5-6-8-15-57(86)78-28-22-43(23-29-78)42-16-18-46(19-17-42)73-64-62(63(67)89)71-37-53(74-64)80-27-11-12-47(40-80)81-33-32-76(2)65(81)90/h10,13-14,16-19,34-37,43-44,47H,4-9,11-12,15,20-33,38-41H2,1-3H3,(H2,67,89)(H,68,83)(H,69,85)(H,70,84)(H,73,74)/t47-/m1/s1.

What are the key properties of ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1251.48 g/mol, XLogP of 5.84, 26 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-8-oxooctyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).