[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate

C58H78N7O10+ — CID 157397192

About [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate (PubChem CID 157397192) has the molecular formula C58H78N7O10+ and a molecular weight of 1033.30 g/mol. Its IUPAC name is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate
• PubChem CID: 157397192
• Molecular Formula: C58H78N7O10+
• Molecular Weight: 1033.30 g/mol
• Exact Mass: 1032.58
• IUPAC Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)C[N+]1(Cc2ccc(OC(=O)C(C)C)c(C(=O)NCc3cn(C)nn3)c2)CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C58H77N7O10/c1-38(2)27-49(51(67)32-45(29-42-17-13-10-14-18-42)55(70)61-50(28-39(3)4)53(68)58(7)37-74-58)60-54(69)44(21-19-41-15-11-9-12-16-41)31-47(66)36-65(23-25-73-26-24-65)35-43-20-22-52(75-57(72)40(5)6)48(30-43)56(71)59-33-46-34-64(8)63-62-46/h9-18,20,22,30,34,38-40,44-45,49-50H,19,21,23-29,31-33,35-37H2,1-8H3,(H2-,59,60,61,69,70,71)/p+1/t44-,45-,49+,50+,58-/m1/s1
• InChIKey: MABQHUNFWQCLTP-IBBSKEAJSA-O
• XLogP: 6.10
• TPSA: 217.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.30
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate?

The IUPAC name of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate (CID 157397192) is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate.

What is the SMILES notation for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate?

The canonical SMILES for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)C[N+]1(Cc2ccc(OC(=O)C(C)C)c(C(=O)NCc3cn(C)nn3)c2)CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate?

The InChIKey is MABQHUNFWQCLTP-IBBSKEAJSA-O. The full InChI is InChI=1S/C58H77N7O10/c1-38(2)27-49(51(67)32-45(29-42-17-13-10-14-18-42)55(70)61-50(28-39(3)4)53(68)58(7)37-74-58)60-54(69)44(21-19-41-15-11-9-12-16-41)31-47(66)36-65(23-25-73-26-24-65)35-43-20-22-52(75-57(72)40(5)6)48(30-43)56(71)59-33-46-34-64(8)63-62-46/h9-18,20,22,30,34,38-40,44-45,49-50H,19,21,23-29,31-33,35-37H2,1-8H3,(H2-,59,60,61,69,70,71)/p+1/t44-,45-,49+,50+,58-/m1/s1.

What are the key properties of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate?

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate has a molecular weight of 1033.30 g/mol, XLogP of 6.10, 29 rotatable bonds, 3 hydrogen bond donors, and 13 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-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 157397192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).