[3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate

C58H97N5O20 — CID 121475422

About [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate

[3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate (PubChem CID 121475422) has the molecular formula C58H97N5O20 and a molecular weight of 1184.43 g/mol. Its IUPAC name is [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate
• PubChem CID: 121475422
• Molecular Formula: C58H97N5O20
• Molecular Weight: 1184.43 g/mol
• Exact Mass: 1183.67
• IUPAC Name: [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCCC(=O)NCC(CNC(=O)C(C)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C)(CNC(=O)C(C)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C)COCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C58H97N5O20/c1-51(2,3)46(70)79-24-21-41(65)60-32-58(33-61-44(68)56(16,35-80-47(71)52(4,5)6)36-81-48(72)53(7,8)9,34-62-45(69)57(17,37-82-49(73)54(10,11)12)38-83-50(74)55(13,14)15)39-78-31-30-77-29-28-76-27-26-75-25-22-59-40(64)20-23-63-42(66)18-19-43(63)67/h18-19H,20-39H2,1-17H3,(H,59,64)(H,60,65)(H,61,68)(H,62,69)
• InChIKey: VVFTWNGYLVBVOA-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 322.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 36
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.43
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate?

The IUPAC name of [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate (CID 121475422) is [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate?

The canonical SMILES for [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC(=O)NCC(CNC(=O)C(C)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C)(CNC(=O)C(C)(COC(=O)C(C)(C)C)COC(=O)C(C)(C)C)COCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate?

The InChIKey is VVFTWNGYLVBVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H97N5O20/c1-51(2,3)46(70)79-24-21-41(65)60-32-58(33-61-44(68)56(16,35-80-47(71)52(4,5)6)36-81-48(72)53(7,8)9,34-62-45(69)57(17,37-82-49(73)54(10,11)12)38-83-50(74)55(13,14)15)39-78-31-30-77-29-28-76-27-26-75-25-22-59-40(64)20-23-63-42(66)18-19-43(63)67/h18-19H,20-39H2,1-17H3,(H,59,64)(H,60,65)(H,61,68)(H,62,69).

What are the key properties of [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate?

[3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate has a molecular weight of 1184.43 g/mol, XLogP of 3.17, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]-3-oxopropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 121475422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).