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

C59H97N5O19 — CID 161221549

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

[3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpropanoate (PubChem CID 161221549) has the molecular formula C59H97N5O19 and a molecular weight of 1180.44 g/mol. Its IUPAC name is [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpropanoate
• PubChem CID: 161221549
• Molecular Formula: C59H97N5O19
• Molecular Weight: 1180.44 g/mol
• Exact Mass: 1179.68
• IUPAC Name: [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)C)C(=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)COCCNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C59H97N5O19/c1-50(2,3)44(71)78-31-56(19,32-79-45(72)51(4,5)6)41(68)61-28-59(37-77-27-25-60-38(65)24-26-64-39(66)22-23-40(64)67,29-62-42(69)57(20,33-80-46(73)52(7,8)9)34-81-47(74)53(10,11)12)30-63-43(70)58(21,35-82-48(75)54(13,14)15)36-83-49(76)55(16,17)18/h22-23H,24-37H2,1-21H3,(H,60,65)(H,61,68)(H,62,69)(H,63,70)
• InChIKey: UXOPYGVBYLRCFB-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 320.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.44
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpropanoate (CID 161221549) is [3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(C)(COC(=O)C(C)(C)C)C(=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)COCCNC(=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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpropanoate?

The InChIKey is UXOPYGVBYLRCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H97N5O19/c1-50(2,3)44(71)78-31-56(19,32-79-45(72)51(4,5)6)41(68)61-28-59(37-77-27-25-60-38(65)24-26-64-39(66)22-23-40(64)67,29-62-42(69)57(20,33-80-46(73)52(7,8)9)34-81-47(74)53(10,11)12)30-63-43(70)58(21,35-82-48(75)54(13,14)15)36-83-49(76)55(16,17)18/h22-23H,24-37H2,1-21H3,(H,60,65)(H,61,68)(H,62,69)(H,63,70).

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

[3-[[2,2-bis[[[3-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-2-methylpropanoyl]amino]methyl]-3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpropanoate has a molecular weight of 1180.44 g/mol, XLogP of 4.32, 29 rotatable bonds, 4 hydrogen bond donors, and 19 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-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]propyl]amino]-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxopropyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 161221549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).