[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-(2,3-dihydro-1H-triazol-4-ylmethoxy)phenyl] 2-methylpropanoate

C56H77N6O10+ — CID 159711906

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-(2,3-dihydro-1H-triazol-4-ylmethoxy)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-(2,3-dihydro-1H-triazol-4-ylmethoxy)phenyl] 2-methylpropanoate (PubChem CID 159711906) has the molecular formula C56H77N6O10+ and a molecular weight of 994.26 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-(2,3-dihydro-1H-triazol-4-ylmethoxy)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-(2,3-dihydro-1H-triazol-4-ylmethoxy)phenyl] 2-methylpropanoate
• PubChem CID: 159711906
• Molecular Formula: C56H77N6O10+
• Molecular Weight: 994.26 g/mol
• Exact Mass: 993.57
• 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-(2,3-dihydro-1H-triazol-4-ylmethoxy)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(OCC3=CNNN3)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/C56H76N6O10/c1-37(2)26-47(49(64)31-44(28-41-16-12-9-13-17-41)54(67)59-48(27-38(3)4)52(65)56(7)36-71-56)58-53(66)43(20-18-40-14-10-8-11-15-40)30-46(63)34-62(22-24-69-25-23-62)33-42-19-21-50(72-55(68)39(5)6)51(29-42)70-35-45-32-57-61-60-45/h8-17,19,21,29,32,37-39,43-44,47-48,57,60-61H,18,20,22-28,30-31,33-36H2,1-7H3,(H-,58,59,66,67)/p+1/t43-,44-,47+,48+,56-/m1/s1
• InChIKey: MYYGUADNWGGGQN-OKVPKDFQSA-O
• XLogP: 5.87
• TPSA: 202.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.26
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	5
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-(2,3-dihydro-1H-triazol-4-ylmethoxy)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-(2,3-dihydro-1H-triazol-4-ylmethoxy)phenyl] 2-methylpropanoate (CID 159711906) 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-(2,3-dihydro-1H-triazol-4-ylmethoxy)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-(2,3-dihydro-1H-triazol-4-ylmethoxy)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-(2,3-dihydro-1H-triazol-4-ylmethoxy)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(OCC3=CNNN3)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-(2,3-dihydro-1H-triazol-4-ylmethoxy)phenyl] 2-methylpropanoate?

The InChIKey is MYYGUADNWGGGQN-OKVPKDFQSA-O. The full InChI is InChI=1S/C56H76N6O10/c1-37(2)26-47(49(64)31-44(28-41-16-12-9-13-17-41)54(67)59-48(27-38(3)4)52(65)56(7)36-71-56)58-53(66)43(20-18-40-14-10-8-11-15-40)30-46(63)34-62(22-24-69-25-23-62)33-42-19-21-50(72-55(68)39(5)6)51(29-42)70-35-45-32-57-61-60-45/h8-17,19,21,29,32,37-39,43-44,47-48,57,60-61H,18,20,22-28,30-31,33-36H2,1-7H3,(H-,58,59,66,67)/p+1/t43-,44-,47+,48+,56-/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-(2,3-dihydro-1H-triazol-4-ylmethoxy)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-(2,3-dihydro-1H-triazol-4-ylmethoxy)phenyl] 2-methylpropanoate has a molecular weight of 994.26 g/mol, XLogP of 5.87, 29 rotatable bonds, 5 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-(2,3-dihydro-1H-triazol-4-ylmethoxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 159711906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).