methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

C60H75ClN14O8 — CID 178154252

About methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154252) has the molecular formula C60H75ClN14O8 and a molecular weight of 1155.80 g/mol. Its IUPAC name is methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178154252
• Molecular Formula: C60H75ClN14O8
• Molecular Weight: 1155.80 g/mol
• Exact Mass: 1154.56
• IUPAC Name: methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• SMILES: COC(=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)cc3Cl)cccc21
• InChI: InChI=1S/C60H75ClN14O8/c1-71-48-33-45(46(61)32-42(48)34-67-71)44-12-11-13-47-56(44)57(70-75(47)38-52(78)64-36-51(77)65-37-55(81)83-2)41-23-30-74(31-24-41)54(80)20-19-50(76)63-25-8-5-3-4-7-14-53(79)73-28-21-40(22-29-73)39-15-17-43(18-16-39)68-60-58(59(62)82)66-35-49(69-60)72-26-9-6-10-27-72/h11-13,15-18,32-35,40-41H,3-10,14,19-31,36-38H2,1-2H3,(H2,62,82)(H,63,76)(H,64,78)(H,65,77)(H,68,69)
• InChIKey: GSIQJJUUEUFKSY-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 274.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.80
LogP ≤ 5	6.62
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 methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154252) is methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is COC(=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)cc3Cl)cccc21.

What is the InChIKey of methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is GSIQJJUUEUFKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75ClN14O8/c1-71-48-33-45(46(61)32-42(48)34-67-71)44-12-11-13-47-56(44)57(70-75(47)38-52(78)64-36-51(77)65-37-55(81)83-2)41-23-30-74(31-24-41)54(80)20-19-50(76)63-25-8-5-3-4-7-14-53(79)73-28-21-40(22-29-73)39-15-17-43(18-16-39)68-60-58(59(62)82)66-35-49(69-60)72-26-9-6-10-27-72/h11-13,15-18,32-35,40-41H,3-10,14,19-31,36-38H2,1-2H3,(H2,62,82)(H,63,76)(H,64,78)(H,65,77)(H,68,69).

What are the key properties of methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1155.80 g/mol, XLogP of 6.62, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).