1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate

C30H44N2O13 — CID 144603345

IUPAC1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate
SMILESCC(C)[C@@H](C(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)[C@H](C(=O)ON1C(=O)CCC1=O)C(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C30H44N2O13/c1-17(2)23(27(39)44-31-19(33)9-10-20(31)34)25(37)41-15-13-29(5,6)42-16-14-30(7,8)43-26(38)24(18(3)4)28(40)45-32-21(35)11-12-22(32)36/h17-18,23-24H,9-16H2,1-8H3/t23-,24+/m0/s1
InChIKeyUARRUTVJEFNHOU-BJKOFHAPSA-N
MW640.68 g/mol
LogP2.19
Rot. Bonds16

About 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate

1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate (PubChem CID 144603345) has the molecular formula C30H44N2O13 and a molecular weight of 640.68 g/mol. Its IUPAC name is 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Name1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate
PubChem CID144603345
Molecular FormulaC30H44N2O13
Molecular Weight640.68 g/mol
Exact Mass640.28
IUPAC Name1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate
SMILESCC(C)[C@@H](C(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)[C@H](C(=O)ON1C(=O)CCC1=O)C(C)C)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C30H44N2O13/c1-17(2)23(27(39)44-31-19(33)9-10-20(31)34)25(37)41-15-13-29(5,6)42-16-14-30(7,8)43-26(38)24(18(3)4)28(40)45-32-21(35)11-12-22(32)36/h17-18,23-24H,9-16H2,1-8H3/t23-,24+/m0/s1
InChIKeyUARRUTVJEFNHOU-BJKOFHAPSA-N
XLogP2.19
TPSA189.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate?
The IUPAC name of 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate (CID 144603345) is 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate.
What is the SMILES notation for 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate?
The canonical SMILES for 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate is CC(C)[C@@H](C(=O)OCCC(C)(C)OCCC(C)(C)OC(=O)[C@H](C(=O)ON1C(=O)CCC1=O)C(C)C)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate?
The InChIKey is UARRUTVJEFNHOU-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H44N2O13/c1-17(2)23(27(39)44-31-19(33)9-10-20(31)34)25(37)41-15-13-29(5,6)42-16-14-30(7,8)43-26(38)24(18(3)4)28(40)45-32-21(35)11-12-22(32)36/h17-18,23-24H,9-16H2,1-8H3/t23-,24+/m0/s1.
What are the key properties of 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate?
1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate has a molecular weight of 640.68 g/mol, XLogP of 2.19, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,5-dioxopyrrolidin-1-yl) 3-O-[3-[3-[(2R)-2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-methylbutanoyl]oxy-3-methylbutoxy]-3-methylbutyl] (2S)-2-propan-2-ylpropanedioate is sourced from PubChem (CID 144603345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).