N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide

C62H79BrClN11O9S — CID 176686382

About N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide

N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide (PubChem CID 176686382) has the molecular formula C62H79BrClN11O9S and a molecular weight of 1269.81 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide
• PubChem CID: 176686382
• Molecular Formula: C62H79BrClN11O9S
• Molecular Weight: 1269.81 g/mol
• Exact Mass: 1267.47
• IUPAC Name: N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide
• SMILES: CN(CCCCOc1ccc(CCC(=O)N(CC2CC2)C(C(=O)NCc2ccc(Cl)cc2)c2ccc(Br)cc2)cc1)CCOCCOCCc1cn(CCOCCOc2ccc(NC(=O)Nc3nc(CC(=O)N4CCN(C)CC4)cs3)cc2)nn1
• InChI: InChI=1S/C62H79BrClN11O9S/c1-71(26-3-4-33-83-55-20-9-46(10-21-55)11-24-57(76)75(43-48-5-6-48)59(49-12-14-50(63)15-13-49)60(78)65-42-47-7-16-51(64)17-8-47)31-35-81-38-37-80-34-25-53-44-74(70-69-53)32-36-82-39-40-84-56-22-18-52(19-23-56)66-61(79)68-62-67-54(45-85-62)41-58(77)73-29-27-72(2)28-30-73/h7-10,12-23,44-45,48,59H,3-6,11,24-43H2,1-2H3,(H,65,78)(H2,66,67,68,79)
• InChIKey: OAUWPNHTHPOTQV-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 207.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.81
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	3
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 N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide?

The IUPAC name of N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide (CID 176686382) is N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide.

What is the SMILES notation for N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide?

The canonical SMILES for N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide is CN(CCCCOc1ccc(CCC(=O)N(CC2CC2)C(C(=O)NCc2ccc(Cl)cc2)c2ccc(Br)cc2)cc1)CCOCCOCCc1cn(CCOCCOc2ccc(NC(=O)Nc3nc(CC(=O)N4CCN(C)CC4)cs3)cc2)nn1.

What is the InChIKey of N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide?

The InChIKey is OAUWPNHTHPOTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H79BrClN11O9S/c1-71(26-3-4-33-83-55-20-9-46(10-21-55)11-24-57(76)75(43-48-5-6-48)59(49-12-14-50(63)15-13-49)60(78)65-42-47-7-16-51(64)17-8-47)31-35-81-38-37-80-34-25-53-44-74(70-69-53)32-36-82-39-40-84-56-22-18-52(19-23-56)66-61(79)68-62-67-54(45-85-62)41-58(77)73-29-27-72(2)28-30-73/h7-10,12-23,44-45,48,59H,3-6,11,24-43H2,1-2H3,(H,65,78)(H2,66,67,68,79).

What are the key properties of N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide?

N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide has a molecular weight of 1269.81 g/mol, XLogP of 8.80, 36 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-bromophenyl)-2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-(cyclopropylmethyl)-3-[4-[4-[methyl-[2-[2-[2-[1-[2-[2-[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]ethoxy]ethyl]triazol-4-yl]ethoxy]ethoxy]ethyl]amino]butoxy]phenyl]propanamide is sourced from PubChem (CID 176686382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).