[4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate

C56H77N8O9+ — CID 157067433

About [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate

[4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate (PubChem CID 157067433) has the molecular formula C56H77N8O9+ and a molecular weight of 1006.28 g/mol. Its IUPAC name is [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate
• PubChem CID: 157067433
• Molecular Formula: C56H77N8O9+
• Molecular Weight: 1006.28 g/mol
• Exact Mass: 1005.58
• IUPAC Name: [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[N+]1(Cc2ccc(OC(=O)C(C)C)c(OCc3cn(C)nn3)c2)CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1
• InChI: InChI=1S/C56H76N8O9/c1-37(2)29-45(51(66)56(7)23-24-56)58-54(69)47(31-41-17-13-10-14-18-41)60-53(68)46(30-38(3)4)59-52(67)44(21-19-40-15-11-9-12-16-40)57-50(65)35-64(25-27-71-28-26-64)34-42-20-22-48(73-55(70)39(5)6)49(32-42)72-36-43-33-63(8)62-61-43/h9-18,20,22,32-33,37-39,44-47H,19,21,23-31,34-36H2,1-8H3,(H3-,57,58,59,60,65,67,68,69)/p+1/t44-,45-,46-,47-/m0/s1
• InChIKey: GCRUYHKLPBSCQP-GBGBWPTHSA-O
• XLogP: 5.58
• TPSA: 208.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.28
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate?

The IUPAC name of [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate (CID 157067433) is [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate.

What is the SMILES notation for [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate?

The canonical SMILES for [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[N+]1(Cc2ccc(OC(=O)C(C)C)c(OCc3cn(C)nn3)c2)CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1.

What is the InChIKey of [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate?

The InChIKey is GCRUYHKLPBSCQP-GBGBWPTHSA-O. The full InChI is InChI=1S/C56H76N8O9/c1-37(2)29-45(51(66)56(7)23-24-56)58-54(69)47(31-41-17-13-10-14-18-41)60-53(68)46(30-38(3)4)59-52(67)44(21-19-40-15-11-9-12-16-40)57-50(65)35-64(25-27-71-28-26-64)34-42-20-22-48(73-55(70)39(5)6)49(32-42)72-36-43-33-63(8)62-61-43/h9-18,20,22,32-33,37-39,44-47H,19,21,23-31,34-36H2,1-8H3,(H3-,57,58,59,60,65,67,68,69)/p+1/t44-,45-,46-,47-/m0/s1.

What are the key properties of [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate?

[4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate has a molecular weight of 1006.28 g/mol, XLogP of 5.58, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] 2-methylpropanoate is sourced from PubChem (CID 157067433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).