[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

C34H47N3O12 — CID 156675971

About [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 156675971) has the molecular formula C34H47N3O12 and a molecular weight of 689.76 g/mol. Its IUPAC name is [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 156675971
• Molecular Formula: C34H47N3O12
• Molecular Weight: 689.76 g/mol
• Exact Mass: 689.32
• IUPAC Name: [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
• SMILES: CCOC[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)NCCCCc1ccc(COC(=O)C(C)(C)C)c(OC2OC[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C34H47N3O12/c1-5-46-18-22-15-23(37-27(40)11-12-28(37)41)31(44)36(22)16-26(39)35-13-7-6-8-20-9-10-21(17-48-33(45)34(2,3)4)25(14-20)49-32-30(43)29(42)24(38)19-47-32/h9-12,14,22-24,29-30,32,38,42-43H,5-8,13,15-19H2,1-4H3,(H,35,39)/t22-,23-,24+,29-,30+,32?/m0/s1
• InChIKey: LJSNWYIYVSQAJW-XQJNMOIRSA-N
• XLogP: -0.04
• TPSA: 201.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.76
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (CID 156675971) is [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is CCOC[C@@H]1C[C@H](N2C(=O)C=CC2=O)C(=O)N1CC(=O)NCCCCc1ccc(COC(=O)C(C)(C)C)c(OC2OC[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is LJSNWYIYVSQAJW-XQJNMOIRSA-N. The full InChI is InChI=1S/C34H47N3O12/c1-5-46-18-22-15-23(37-27(40)11-12-28(37)41)31(44)36(22)16-26(39)35-13-7-6-8-20-9-10-21(17-48-33(45)34(2,3)4)25(14-20)49-32-30(43)29(42)24(38)19-47-32/h9-12,14,22-24,29-30,32,38,42-43H,5-8,13,15-19H2,1-4H3,(H,35,39)/t22-,23-,24+,29-,30+,32?/m0/s1.

What are the key properties of [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?

[4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 689.76 g/mol, XLogP of -0.04, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[2-[(3S,5S)-3-(2,5-dioxopyrrol-1-yl)-5-(ethoxymethyl)-2-oxopyrrolidin-1-yl]acetyl]amino]butyl]-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 156675971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).