[(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate

C58H82N6O14S — CID 157291830

About [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate

[(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate (PubChem CID 157291830) has the molecular formula C58H82N6O14S and a molecular weight of 1119.39 g/mol. Its IUPAC name is [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate.

Molecular Properties

• Compound Name: [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate
• PubChem CID: 157291830
• Molecular Formula: C58H82N6O14S
• Molecular Weight: 1119.39 g/mol
• Exact Mass: 1118.56
• IUPAC Name: [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate
• SMILES: COCCOCCOCCn1cc(COc2ccc(S(=O)(=O)OC[C@@](C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc3ccccc3)CC(=O)CN3CCOCC3)Cc3ccccc3)cc2)nn1
• InChI: InChI=1S/C58H82N6O14S/c1-42(2)33-52(59-56(68)46(18-17-44-13-9-7-10-14-44)36-49(65)39-63-23-26-74-27-24-63)54(66)37-47(35-45-15-11-8-12-16-45)57(69)60-53(34-43(3)4)55(67)58(5,70)41-78-79(71,72)51-21-19-50(20-22-51)77-40-48-38-64(62-61-48)25-28-75-31-32-76-30-29-73-6/h7-16,19-22,38,42-43,46-47,52-53,70H,17-18,23-37,39-41H2,1-6H3,(H,59,68)(H,60,69)/t46-,47-,52+,53+,58-/m1/s1
• InChIKey: ZQXYGBHNHVIEAD-UWGOFCLFSA-N
• XLogP: 4.98
• TPSA: 253.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 38
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.39
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate?

The IUPAC name of [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate (CID 157291830) is [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate.

What is the SMILES notation for [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate?

The canonical SMILES for [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate is COCCOCCOCCn1cc(COc2ccc(S(=O)(=O)OC[C@@](C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc3ccccc3)CC(=O)CN3CCOCC3)Cc3ccccc3)cc2)nn1.

What is the InChIKey of [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate?

The InChIKey is ZQXYGBHNHVIEAD-UWGOFCLFSA-N. The full InChI is InChI=1S/C58H82N6O14S/c1-42(2)33-52(59-56(68)46(18-17-44-13-9-7-10-14-44)36-49(65)39-63-23-26-74-27-24-63)54(66)37-47(35-45-15-11-8-12-16-45)57(69)60-53(34-43(3)4)55(67)58(5,70)41-78-79(71,72)51-21-19-50(20-22-51)77-40-48-38-64(62-61-48)25-28-75-31-32-76-30-29-73-6/h7-16,19-22,38,42-43,46-47,52-53,70H,17-18,23-37,39-41H2,1-6H3,(H,59,68)(H,60,69)/t46-,47-,52+,53+,58-/m1/s1.

What are the key properties of [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate?

[(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate has a molecular weight of 1119.39 g/mol, XLogP of 4.98, 38 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate is sourced from PubChem (CID 157291830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).