4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium

C57H76N4O15 — CID 140837393

About 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium

4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium (PubChem CID 140837393) has the molecular formula C57H76N4O15 and a molecular weight of 1057.25 g/mol. Its IUPAC name is 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium.

Molecular Properties

• Compound Name: 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium
• PubChem CID: 140837393
• Molecular Formula: C57H76N4O15
• Molecular Weight: 1057.25 g/mol
• Exact Mass: 1056.53
• IUPAC Name: 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium
• SMILES: CC[NH+](CC)CC.COc1ccc(C(OCC2(COC(=O)CCC(=O)[O-])CCN(C(=O)CCCCCNC(=O)COCCON3C(=O)C4C5C=CC(O5)C4C3=O)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C51H61N3O15.C6H15N/c1-62-37-14-8-34(9-15-37)51(35-10-16-38(63-2)17-11-35,36-12-18-39(64-3)19-13-36)67-33-50(32-66-45(59)23-22-44(57)58)24-27-53(28-25-50)43(56)7-5-4-6-26-52-42(55)31-65-29-30-68-54-48(60)46-40-20-21-41(69-40)47(46)49(54)61;1-4-7(5-2)6-3/h8-21,40-41,46-47H,4-7,22-33H2,1-3H3,(H,52,55)(H,57,58);4-6H2,1-3H3
• InChIKey: YPQPXZBQZXUYTC-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 222.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.25
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium?

The IUPAC name of 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium (CID 140837393) is 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium.

What is the SMILES notation for 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium?

The canonical SMILES for 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium is CC[NH+](CC)CC.COc1ccc(C(OCC2(COC(=O)CCC(=O)[O-])CCN(C(=O)CCCCCNC(=O)COCCON3C(=O)C4C5C=CC(O5)C4C3=O)CC2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium?

The InChIKey is YPQPXZBQZXUYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61N3O15.C6H15N/c1-62-37-14-8-34(9-15-37)51(35-10-16-38(63-2)17-11-35,36-12-18-39(64-3)19-13-36)67-33-50(32-66-45(59)23-22-44(57)58)24-27-53(28-25-50)43(56)7-5-4-6-26-52-42(55)31-65-29-30-68-54-48(60)46-40-20-21-41(69-40)47(46)49(54)61;1-4-7(5-2)6-3/h8-21,40-41,46-47H,4-7,22-33H2,1-3H3,(H,52,55)(H,57,58);4-6H2,1-3H3.

What are the key properties of 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium?

4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium has a molecular weight of 1057.25 g/mol, XLogP of 3.20, 29 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[6-[[2-[2-[(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)oxy]ethoxy]acetyl]amino]hexanoyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-4-yl]methoxy]-4-oxobutanoate;triethylazanium is sourced from PubChem (CID 140837393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).