[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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate

C62H86N7O11+ — CID 157494425

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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate

[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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate (PubChem CID 157494425) has the molecular formula C62H86N7O11+ and a molecular weight of 1105.41 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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate.

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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate
• PubChem CID: 157494425
• Molecular Formula: C62H86N7O11+
• Molecular Weight: 1105.41 g/mol
• Exact Mass: 1104.64
• 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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate
• SMILES: CCCNC(=O)CCCCn1cc(COc2cc(C[N+]3(CC(=O)C[C@@H](CCc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)CC(Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]4(C)CO4)CCOCC3)ccc2OC(C)=O)nn1
• InChI: InChI=1S/C62H85N7O11/c1-8-26-63-58(73)21-15-16-27-68-38-51(66-67-68)41-78-57-35-48(23-25-56(57)80-45(6)70)39-69(28-30-77-31-29-69)40-52(71)36-49(24-22-46-17-11-9-12-18-46)60(75)64-53(32-43(2)3)55(72)37-50(34-47-19-13-10-14-20-47)61(76)65-54(33-44(4)5)59(74)62(7)42-79-62/h9-14,17-20,23,25,35,38,43-44,49-50,53-54H,8,15-16,21-22,24,26-34,36-37,39-42H2,1-7H3,(H2-,63,64,65,73,75,76)/p+1/t49-,50?,53+,54+,62-/m1/s1
• InChIKey: BXQQWPSQKNENAW-MAIXRWQBSA-O
• XLogP: 7.27
• TPSA: 226.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.41
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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': '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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate?

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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate (CID 157494425) 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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate.

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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate?

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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate is CCCNC(=O)CCCCn1cc(COc2cc(C[N+]3(CC(=O)C[C@@H](CCc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)CC(Cc4ccccc4)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]4(C)CO4)CCOCC3)ccc2OC(C)=O)nn1.

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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate?

The InChIKey is BXQQWPSQKNENAW-MAIXRWQBSA-O. The full InChI is InChI=1S/C62H85N7O11/c1-8-26-63-58(73)21-15-16-27-68-38-51(66-67-68)41-78-57-35-48(23-25-56(57)80-45(6)70)39-69(28-30-77-31-29-69)40-52(71)36-49(24-22-46-17-11-9-12-18-46)60(75)64-53(32-43(2)3)55(72)37-50(34-47-19-13-10-14-20-47)61(76)65-54(33-44(4)5)59(74)62(7)42-79-62/h9-14,17-20,23,25,35,38,43-44,49-50,53-54H,8,15-16,21-22,24,26-34,36-37,39-42H2,1-7H3,(H2-,63,64,65,73,75,76)/p+1/t49-,50?,53+,54+,62-/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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate?

[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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate has a molecular weight of 1105.41 g/mol, XLogP of 7.27, 35 rotatable bonds, 3 hydrogen bond donors, and 14 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-[5-oxo-5-(propylamino)pentyl]triazol-4-yl]methoxy]phenyl] acetate is sourced from PubChem (CID 157494425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).