methyl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

C71H97ClN14O16 — CID 178154127

About methyl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154127) has the molecular formula C71H97ClN14O16 and a molecular weight of 1438.09 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178154127
• Molecular Formula: C71H97ClN14O16
• Molecular Weight: 1438.09 g/mol
• Exact Mass: 1436.69
• IUPAC Name: methyl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N3CCC(c4ccc(Nc5nc(N6CCCCC6)cnc5C(N)=O)cc4)CC3)CC2)c2c(-c3cc4c(cnn4C)cc3Cl)cccc21
• InChI: InChI=1S/C71H97ClN14O16/c1-82-59-44-56(57(72)43-53(59)45-78-82)55-7-6-8-58-67(55)68(81-86(58)49-63(89)75-47-62(88)76-48-66(92)94-2)52-17-25-84(26-18-52)64(90)14-13-61(87)74-20-28-96-30-32-98-34-36-100-38-40-102-42-41-101-39-37-99-35-33-97-31-29-95-27-19-65(91)85-23-15-51(16-24-85)50-9-11-54(12-10-50)79-71-69(70(73)93)77-46-60(80-71)83-21-4-3-5-22-83/h6-12,43-46,51-52H,3-5,13-42,47-49H2,1-2H3,(H2,73,93)(H,74,87)(H,75,89)(H,76,88)(H,79,80)
• InChIKey: URODMBWHKFAGDV-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 347.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1438.09
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154127) is methyl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-chloro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is URODMBWHKFAGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H97ClN14O16/c1-82-59-44-56(57(72)43-53(59)45-78-82)55-7-6-8-58-67(55)68(81-86(58)49-63(89)75-47-62(88)76-48-66(92)94-2)52-17-25-84(26-18-52)64(90)14-13-61(87)74-20-28-96-30-32-98-34-36-100-38-40-102-42-41-101-39-37-99-35-33-97-31-29-95-27-19-65(91)85-23-15-51(16-24-85)50-9-11-54(12-10-50)79-71-69(70(73)93)77-46-60(80-71)83-21-4-3-5-22-83/h6-12,43-46,51-52H,3-5,13-42,47-49H2,1-2H3,(H2,73,93)(H,74,87)(H,75,89)(H,76,88)(H,79,80).

What are the key properties of methyl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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 1438.09 g/mol, XLogP of 4.80, 43 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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 178154127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).