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

C63H79FN16O9 — CID 178154149

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

methyl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate (PubChem CID 178154149) has the molecular formula C63H79FN16O9 and a molecular weight of 1223.43 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate
• PubChem CID: 178154149
• Molecular Formula: C63H79FN16O9
• Molecular Weight: 1223.43 g/mol
• Exact Mass: 1222.62
• IUPAC Name: methyl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)CN(C)C(=O)Cn1nc(C2CCN(C(=O)CCC(=O)NCCCCCC(=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/C63H79FN16O9/c1-73-30-31-79(63(73)88)45-10-9-25-78(37-45)51-35-68-60(61(65)87)62(71-51)70-44-16-14-40(15-17-44)41-20-26-76(27-21-41)54(83)13-6-5-7-24-66-52(81)18-19-55(84)77-28-22-42(23-29-77)59-58-46(47-33-50-43(32-48(47)64)34-69-75(50)3)11-8-12-49(58)80(72-59)39-56(85)74(2)38-53(82)67-36-57(86)89-4/h8,11-12,14-17,32-35,41-42,45H,5-7,9-10,13,18-31,36-39H2,1-4H3,(H2,65,87)(H,66,81)(H,67,82)(H,70,71)/t45-/m1/s1
• InChIKey: YHGJRLQEQJHDNA-WBVITSLISA-N
• XLogP: 5.01
• TPSA: 288.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.43
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
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 methyl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate (CID 178154149) is methyl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate is COC(=O)CNC(=O)CN(C)C(=O)Cn1nc(C2CCN(C(=O)CCC(=O)NCCCCCC(=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 methyl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate?

The InChIKey is YHGJRLQEQJHDNA-WBVITSLISA-N. The full InChI is InChI=1S/C63H79FN16O9/c1-73-30-31-79(63(73)88)45-10-9-25-78(37-45)51-35-68-60(61(65)87)62(71-51)70-44-16-14-40(15-17-44)41-20-26-76(27-21-41)54(83)13-6-5-7-24-66-52(81)18-19-55(84)77-28-22-42(23-29-77)59-58-46(47-33-50-43(32-48(47)64)34-69-75(50)3)11-8-12-49(58)80(72-59)39-56(85)74(2)38-53(82)67-36-57(86)89-4/h8,11-12,14-17,32-35,41-42,45H,5-7,9-10,13,18-31,36-39H2,1-4H3,(H2,65,87)(H,66,81)(H,67,82)(H,70,71)/t45-/m1/s1.

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

methyl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate has a molecular weight of 1223.43 g/mol, XLogP of 5.01, 23 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]-methylamino]acetyl]amino]acetate is sourced from PubChem (CID 178154149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).