2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

C59H74F2N12O13S — CID 167361872

About 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide

2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 167361872) has the molecular formula C59H74F2N12O13S and a molecular weight of 1229.37 g/mol. Its IUPAC name is 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
• PubChem CID: 167361872
• Molecular Formula: C59H74F2N12O13S
• Molecular Weight: 1229.37 g/mol
• Exact Mass: 1228.52
• IUPAC Name: 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide
• SMILES: CC(=O)Nc1cc(NCCOCCOCCOCCOCCOCCOCCNC(=O)CN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c(NC4CCOCC4)c3)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1
• InChI: InChI=1S/C59H74F2N12O13S/c1-39-58(73(78)79)87-59(64-39)68-57(77)48-6-4-46(36-52(48)65-40(2)74)62-11-19-81-21-23-83-25-27-85-29-30-86-28-26-84-24-22-82-20-12-63-54(75)38-71-13-15-72(16-14-71)47-5-7-49(53(37-47)66-45-9-17-80-18-10-45)56(76)67-55-50-34-41(3-8-51(50)69-70-55)31-42-32-43(60)35-44(61)33-42/h3-8,32-37,45,62,66H,9-31,38H2,1-2H3,(H,63,75)(H,65,74)(H,64,68,77)(H2,67,69,70,76)
• InChIKey: QTOULGIWQIUAFB-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 296.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 35
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1229.37
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide (CID 167361872) is 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is CC(=O)Nc1cc(NCCOCCOCCOCCOCCOCCOCCNC(=O)CN2CCN(c3ccc(C(=O)Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)c(NC4CCOCC4)c3)CC2)ccc1C(=O)Nc1nc(C)c([N+](=O)[O-])s1.

What is the InChIKey of 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

The InChIKey is QTOULGIWQIUAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H74F2N12O13S/c1-39-58(73(78)79)87-59(64-39)68-57(77)48-6-4-46(36-52(48)65-40(2)74)62-11-19-81-21-23-83-25-27-85-29-30-86-28-26-84-24-22-82-20-12-63-54(75)38-71-13-15-72(16-14-71)47-5-7-49(53(37-47)66-45-9-17-80-18-10-45)56(76)67-55-50-34-41(3-8-51(50)69-70-55)31-42-32-43(60)35-44(61)33-42/h3-8,32-37,45,62,66H,9-31,38H2,1-2H3,(H,63,75)(H,65,74)(H,64,68,77)(H2,67,69,70,76).

What are the key properties of 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide?

2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 1229.37 g/mol, XLogP of 6.61, 35 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-4-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[4-[[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]carbamoyl]-3-(oxan-4-ylamino)phenyl]piperazin-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(4-methyl-5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 167361872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).