tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C55H72ClN13O8 — CID 176577691

About tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 176577691) has the molecular formula C55H72ClN13O8 and a molecular weight of 1078.72 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• PubChem CID: 176577691
• Molecular Formula: C55H72ClN13O8
• Molecular Weight: 1078.72 g/mol
• Exact Mass: 1077.53
• IUPAC Name: tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• SMILES: CN(C)CCOc1ccccc1Cn1cnc2ccc(C(=O)NCCOCCOCCC(=O)N3CCN(CC[C@H](NC(=O)C4(NC(=O)OC(C)(C)C)CCN(c5ncnc6[nH]ccc56)CC4)c4ccc(Cl)cc4)CC3)nc21
• InChI: InChI=1S/C55H72ClN13O8/c1-54(2,3)77-53(73)64-55(19-24-68(25-20-55)49-42-16-21-57-48(42)59-37-60-49)52(72)63-43(39-10-12-41(56)13-11-39)17-23-66-26-28-67(29-27-66)47(70)18-31-74-34-35-75-32-22-58-51(71)45-15-14-44-50(62-45)69(38-61-44)36-40-8-6-7-9-46(40)76-33-30-65(4)5/h6-16,21,37-38,43H,17-20,22-36H2,1-5H3,(H,58,71)(H,63,72)(H,64,73)(H,57,59,60)/t43-/m0/s1
• InChIKey: QJIWCEHCGUGRJB-QLKFWGTOSA-N
• XLogP: 5.45
• TPSA: 226.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.72
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
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 tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 176577691) is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is CN(C)CCOc1ccccc1Cn1cnc2ccc(C(=O)NCCOCCOCCC(=O)N3CCN(CC[C@H](NC(=O)C4(NC(=O)OC(C)(C)C)CCN(c5ncnc6[nH]ccc56)CC4)c4ccc(Cl)cc4)CC3)nc21.

What is the InChIKey of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The InChIKey is QJIWCEHCGUGRJB-QLKFWGTOSA-N. The full InChI is InChI=1S/C55H72ClN13O8/c1-54(2,3)77-53(73)64-55(19-24-68(25-20-55)49-42-16-21-57-48(42)59-37-60-49)52(72)63-43(39-10-12-41(56)13-11-39)17-23-66-26-28-67(29-27-66)47(70)18-31-74-34-35-75-32-22-58-51(71)45-15-14-44-50(62-45)69(38-61-44)36-40-8-6-7-9-46(40)76-33-30-65(4)5/h6-16,21,37-38,43H,17-20,22-36H2,1-5H3,(H,58,71)(H,63,72)(H,64,73)(H,57,59,60)/t43-/m0/s1.

What are the key properties of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 1078.72 g/mol, XLogP of 5.45, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[4-[3-[2-[2-[[3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]imidazo[4,5-b]pyridine-5-carbonyl]amino]ethoxy]ethoxy]propanoyl]piperazin-1-yl]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176577691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).