ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-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

C61H77FN14O8 — CID 178153896

About ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-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-piperidin-1-ylpyrazin-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 178153896) has the molecular formula C61H77FN14O8 and a molecular weight of 1153.37 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-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-piperidin-1-ylpyrazin-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: 178153896
• Molecular Formula: C61H77FN14O8
• Molecular Weight: 1153.37 g/mol
• Exact Mass: 1152.60
• IUPAC Name: ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-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(N6CCCCC6)cnc5C(N)=O)cc4)CC3)CC2)c2c(-c3cc4c(cnn4C)cc3F)cccc21
• InChI: InChI=1S/C61H77FN14O8/c1-3-84-56(82)38-66-52(78)37-65-53(79)39-76-48-14-12-13-45(46-34-49-43(33-47(46)62)35-68-72(49)2)57(48)58(71-76)42-24-31-75(32-25-42)55(81)21-20-51(77)64-26-9-6-4-5-8-15-54(80)74-29-22-41(23-30-74)40-16-18-44(19-17-40)69-61-59(60(63)83)67-36-50(70-61)73-27-10-7-11-28-73/h12-14,16-19,33-36,41-42H,3-11,15,20-32,37-39H2,1-2H3,(H2,63,83)(H,64,77)(H,65,79)(H,66,78)(H,69,70)
• InChIKey: ZRZVMBKVQHEMID-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 274.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.37
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-piperidin-1-ylpyrazin-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-piperidin-1-ylpyrazin-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 178153896) is ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-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-piperidin-1-ylpyrazin-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-piperidin-1-ylpyrazin-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(N6CCCCC6)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-piperidin-1-ylpyrazin-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 ZRZVMBKVQHEMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H77FN14O8/c1-3-84-56(82)38-66-52(78)37-65-53(79)39-76-48-14-12-13-45(46-34-49-43(33-47(46)62)35-68-72(49)2)57(48)58(71-76)42-24-31-75(32-25-42)55(81)21-20-51(77)64-26-9-6-4-5-8-15-54(80)74-29-22-41(23-30-74)40-16-18-44(19-17-40)69-61-59(60(63)83)67-36-50(70-61)73-27-10-7-11-28-73/h12-14,16-19,33-36,41-42H,3-11,15,20-32,37-39H2,1-2H3,(H2,63,83)(H,64,77)(H,65,79)(H,66,78)(H,69,70).

What are the key properties of ethyl 2-[[2-[[2-[3-[1-[4-[[8-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-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-piperidin-1-ylpyrazin-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 1153.37 g/mol, XLogP of 6.50, 25 rotatable bonds, 5 hydrogen bond donors, and 16 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-piperidin-1-ylpyrazin-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 178153896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).