[2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate

C46H48N4O22 — CID 62706240

IUPAC[2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate
SMILESC#CCOC(=O)C(C)(COC(=O)C(C)(COC(=O)CCN1C(=O)C=CC1=O)COC(=O)CCN1C(=O)C=CC1=O)COC(=O)C(C)(COC(=O)CCN1C(=O)C=CC1=O)COC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C46H48N4O22/c1-5-22-66-41(63)46(4,27-71-42(64)44(2,23-67-37(59)14-18-47-29(51)6-7-30(47)52)24-68-38(60)15-19-48-31(53)8-9-32(48)54)28-72-43(65)45(3,25-69-39(61)16-20-49-33(55)10-11-34(49)56)26-70-40(62)17-21-50-35(57)12-13-36(50)58/h1,6-13H,14-28H2,2-4H3
InChIKeyGQILKHCALZRKAY-UHFFFAOYSA-N
MW1008.90 g/mol
LogP-2.30
Rot. Bonds28

About [2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate

[2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate (PubChem CID 62706240) has the molecular formula C46H48N4O22 and a molecular weight of 1008.90 g/mol. Its IUPAC name is [2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate.

Molecular Properties

Compound Name[2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate
PubChem CID62706240
Molecular FormulaC46H48N4O22
Molecular Weight1008.90 g/mol
Exact Mass1008.28
IUPAC Name[2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate
SMILESC#CCOC(=O)C(C)(COC(=O)C(C)(COC(=O)CCN1C(=O)C=CC1=O)COC(=O)CCN1C(=O)C=CC1=O)COC(=O)C(C)(COC(=O)CCN1C(=O)C=CC1=O)COC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C46H48N4O22/c1-5-22-66-41(63)46(4,27-71-42(64)44(2,23-67-37(59)14-18-47-29(51)6-7-30(47)52)24-68-38(60)15-19-48-31(53)8-9-32(48)54)28-72-43(65)45(3,25-69-39(61)16-20-49-33(55)10-11-34(49)56)26-70-40(62)17-21-50-35(57)12-13-36(50)58/h1,6-13H,14-28H2,2-4H3
InChIKeyGQILKHCALZRKAY-UHFFFAOYSA-N
XLogP-2.30
TPSA333.62 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.90
LogP ≤ 5-2.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate?
The IUPAC name of [2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate (CID 62706240) is [2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate.
What is the SMILES notation for [2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate?
The canonical SMILES for [2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate is C#CCOC(=O)C(C)(COC(=O)C(C)(COC(=O)CCN1C(=O)C=CC1=O)COC(=O)CCN1C(=O)C=CC1=O)COC(=O)C(C)(COC(=O)CCN1C(=O)C=CC1=O)COC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of [2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate?
The InChIKey is GQILKHCALZRKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N4O22/c1-5-22-66-41(63)46(4,27-71-42(64)44(2,23-67-37(59)14-18-47-29(51)6-7-30(47)52)24-68-38(60)15-19-48-31(53)8-9-32(48)54)28-72-43(65)45(3,25-69-39(61)16-20-49-33(55)10-11-34(49)56)26-70-40(62)17-21-50-35(57)12-13-36(50)58/h1,6-13H,14-28H2,2-4H3.
What are the key properties of [2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate?
[2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate has a molecular weight of 1008.90 g/mol, XLogP of -2.30, 28 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-prop-2-ynoxypropyl] 3-[3-(2,5-dioxopyrrol-1-yl)propanoyloxy]-2-[3-(2,5-dioxopyrrol-1-yl)propanoyloxymethyl]-2-methylpropanoate is sourced from PubChem (CID 62706240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).