[4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate

C63H89N7O13S — CID 158665988

About [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate

[4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate (PubChem CID 158665988) has the molecular formula C63H89N7O13S and a molecular weight of 1184.51 g/mol. Its IUPAC name is [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate.

Molecular Properties

• Compound Name: [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate
• PubChem CID: 158665988
• Molecular Formula: C63H89N7O13S
• Molecular Weight: 1184.51 g/mol
• Exact Mass: 1183.62
• IUPAC Name: [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate
• SMILES: CCNC(=O)CCCCn1cc(COc2cc(C[N+]3(CC(=O)C[C@@H](CCc4ccccc4)C(=O)NC(CC(C)C)C(=O)C[C@@H](Cc4ccccc4)C(=O)NC(CC(C)C)C(=O)C4(C)CC4)CCOCC3)ccc2OC(C)=O)nn1.CS(=O)(=O)[O-]
• InChI: InChI=1S/C62H85N7O10.CH4O3S/c1-8-63-58(73)21-15-16-28-68-39-51(66-67-68)42-78-57-36-48(23-25-56(57)79-45(6)70)40-69(29-31-77-32-30-69)41-52(71)37-49(24-22-46-17-11-9-12-18-46)60(75)64-53(33-43(2)3)55(72)38-50(35-47-19-13-10-14-20-47)61(76)65-54(34-44(4)5)59(74)62(7)26-27-62;1-5(2,3)4/h9-14,17-20,23,25,36,39,43-44,49-50,53-54H,8,15-16,21-22,24,26-35,37-38,40-42H2,1-7H3,(H2-,63,64,65,73,75,76);1H3,(H,2,3,4)/t49-,50-,53?,54?;/m1./s1
• InChIKey: VJQXQSUELSELHD-ZYVRFVRWSA-N
• XLogP: 7.05
• TPSA: 271.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.51
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate?

The IUPAC name of [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate (CID 158665988) is [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate.

What is the SMILES notation for [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate?

The canonical SMILES for [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate is CCNC(=O)CCCCn1cc(COc2cc(C[N+]3(CC(=O)C[C@@H](CCc4ccccc4)C(=O)NC(CC(C)C)C(=O)C[C@@H](Cc4ccccc4)C(=O)NC(CC(C)C)C(=O)C4(C)CC4)CCOCC3)ccc2OC(C)=O)nn1.CS(=O)(=O)[O-].

What is the InChIKey of [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate?

The InChIKey is VJQXQSUELSELHD-ZYVRFVRWSA-N. The full InChI is InChI=1S/C62H85N7O10.CH4O3S/c1-8-63-58(73)21-15-16-28-68-39-51(66-67-68)42-78-57-36-48(23-25-56(57)79-45(6)70)40-69(29-31-77-32-30-69)41-52(71)37-49(24-22-46-17-11-9-12-18-46)60(75)64-53(33-43(2)3)55(72)38-50(35-47-19-13-10-14-20-47)61(76)65-54(34-44(4)5)59(74)62(7)26-27-62;1-5(2,3)4/h9-14,17-20,23,25,36,39,43-44,49-50,53-54H,8,15-16,21-22,24,26-35,37-38,40-42H2,1-7H3,(H2-,63,64,65,73,75,76);1H3,(H,2,3,4)/t49-,50-,53?,54?;/m1./s1.

What are the key properties of [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate?

[4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate has a molecular weight of 1184.51 g/mol, XLogP of 7.05, 34 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(4R)-4-[[(7R)-7-benzyl-2-methyl-8-[[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-[[1-[5-(ethylamino)-5-oxopentyl]triazol-4-yl]methoxy]phenyl] acetate;methanesulfonate is sourced from PubChem (CID 158665988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).