[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate

C64H91N6O11+ — CID 159251495

About [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate (PubChem CID 159251495) has the molecular formula C64H91N6O11+ and a molecular weight of 1120.46 g/mol. Its IUPAC name is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate.

Molecular Properties

• Compound Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate
• PubChem CID: 159251495
• Molecular Formula: C64H91N6O11+
• Molecular Weight: 1120.46 g/mol
• Exact Mass: 1119.67
• IUPAC Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate
• SMILES: COCCOCCOCCn1cc(CCC(=O)Oc2c(C)cc(C[N+]3(CC(=O)C[C@@H](CCc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)C4(C)CC4)CCOCC3)cc2C)nn1
• InChI: InChI=1S/C64H90N6O11/c1-45(2)35-56(58(72)41-53(39-50-17-13-10-14-18-50)63(76)66-57(36-46(3)4)61(74)64(7)23-24-64)65-62(75)52(20-19-49-15-11-9-12-16-49)40-55(71)44-70(26-29-79-30-27-70)43-51-37-47(5)60(48(6)38-51)81-59(73)22-21-54-42-69(68-67-54)25-28-78-33-34-80-32-31-77-8/h9-18,37-38,42,45-46,52-53,56-57H,19-36,39-41,43-44H2,1-8H3,(H-,65,66,75,76)/p+1/t52-,53-,56+,57+/m1/s1
• InChIKey: KINAFTYMAFHBMU-BHFHUHIASA-O
• XLogP: 7.92
• TPSA: 203.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 37
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.46
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate?

The IUPAC name of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate (CID 159251495) is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate.

What is the SMILES notation for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate?

The canonical SMILES for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate is COCCOCCOCCn1cc(CCC(=O)Oc2c(C)cc(C[N+]3(CC(=O)C[C@@H](CCc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)C4(C)CC4)CCOCC3)cc2C)nn1.

What is the InChIKey of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate?

The InChIKey is KINAFTYMAFHBMU-BHFHUHIASA-O. The full InChI is InChI=1S/C64H90N6O11/c1-45(2)35-56(58(72)41-53(39-50-17-13-10-14-18-50)63(76)66-57(36-46(3)4)61(74)64(7)23-24-64)65-62(75)52(20-19-49-15-11-9-12-16-49)40-55(71)44-70(26-29-79-30-27-70)43-51-37-47(5)60(48(6)38-51)81-59(73)22-21-54-42-69(68-67-54)25-28-78-33-34-80-32-31-77-8/h9-18,37-38,42,45-46,52-53,56-57H,19-36,39-41,43-44H2,1-8H3,(H-,65,66,75,76)/p+1/t52-,53-,56+,57+/m1/s1.

What are the key properties of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate?

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate has a molecular weight of 1120.46 g/mol, XLogP of 7.92, 37 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2,6-dimethylphenyl] 3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoate is sourced from PubChem (CID 159251495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).