N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide

C60H77N11O10S — CID 176686933

About N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide

N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide (PubChem CID 176686933) has the molecular formula C60H77N11O10S and a molecular weight of 1144.41 g/mol. Its IUPAC name is N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide
• PubChem CID: 176686933
• Molecular Formula: C60H77N11O10S
• Molecular Weight: 1144.41 g/mol
• Exact Mass: 1143.56
• IUPAC Name: N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(CCC(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ccc(OCCN(C)CCOCCOCCc3cn(CCOCCOc4ccc(NC(=O)Nc5nc(CC(=O)N6CCN(C)CC6)cs5)cc4)nn3)cc2)cc1
• InChI: InChI=1S/C60H77N11O10S/c1-67-26-28-69(29-27-67)56(73)41-50-44-82-60(63-50)64-59(75)62-48-14-22-54(23-15-48)81-40-39-79-35-32-70-43-49(65-66-70)25-33-77-37-38-78-34-30-68(2)31-36-80-53-20-12-47(13-21-53)57(58(74)61-42-46-7-5-4-6-8-46)71(51-16-17-51)55(72)24-11-45-9-18-52(76-3)19-10-45/h4-10,12-15,18-23,43-44,51,57H,11,16-17,24-42H2,1-3H3,(H,61,74)(H2,62,63,64,75)
• InChIKey: CMJVCZOWGFXFSS-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 216.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.41
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide?

The IUPAC name of N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide (CID 176686933) is N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide.

What is the SMILES notation for N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide?

The canonical SMILES for N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)N(C2CC2)C(C(=O)NCc2ccccc2)c2ccc(OCCN(C)CCOCCOCCc3cn(CCOCCOc4ccc(NC(=O)Nc5nc(CC(=O)N6CCN(C)CC6)cs5)cc4)nn3)cc2)cc1.

What is the InChIKey of N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide?

The InChIKey is CMJVCZOWGFXFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H77N11O10S/c1-67-26-28-69(29-27-67)56(73)41-50-44-82-60(63-50)64-59(75)62-48-14-22-54(23-15-48)81-40-39-79-35-32-70-43-49(65-66-70)25-33-77-37-38-78-34-30-68(2)31-36-80-53-20-12-47(13-21-53)57(58(74)61-42-46-7-5-4-6-8-46)71(51-16-17-51)55(72)24-11-45-9-18-52(76-3)19-10-45/h4-10,12-15,18-23,43-44,51,57H,11,16-17,24-42H2,1-3H3,(H,61,74)(H2,62,63,64,75).

What are the key properties of N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide?

N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide has a molecular weight of 1144.41 g/mol, XLogP of 6.37, 34 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(benzylamino)-1-[4-[2-[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]ethoxy]phenyl]-2-oxoethyl]-N-cyclopropyl-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 176686933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).