[3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate

C50H38N8O17 — CID 122383114

IUPAC[3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(N2C(=O)C=CC2=O)cc1)OCC(COCC(COC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1)OC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1)OC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C50H38N8O17/c59-39-17-18-40(60)55(39)33-9-1-29(2-10-33)51-47(67)72-27-37(74-49(69)53-31-5-13-35(14-6-31)57-43(63)21-22-44(57)64)25-71-26-38(75-50(70)54-32-7-15-36(16-8-32)58-45(65)23-24-46(58)66)28-73-48(68)52-30-3-11-34(12-4-30)56-41(61)19-20-42(56)62/h1-24,37-38H,25-28H2,(H,51,67)(H,52,68)(H,53,69)(H,54,70)
InChIKeyLQZJHWDWXXVLNI-UHFFFAOYSA-N
MW1022.89 g/mol
LogP4.45
Rot. Bonds18

About [3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate

[3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate (PubChem CID 122383114) has the molecular formula C50H38N8O17 and a molecular weight of 1022.89 g/mol. Its IUPAC name is [3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate.

Molecular Properties

Compound Name[3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate
PubChem CID122383114
Molecular FormulaC50H38N8O17
Molecular Weight1022.89 g/mol
Exact Mass1022.24
IUPAC Name[3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate
SMILESO=C(Nc1ccc(N2C(=O)C=CC2=O)cc1)OCC(COCC(COC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1)OC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1)OC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C50H38N8O17/c59-39-17-18-40(60)55(39)33-9-1-29(2-10-33)51-47(67)72-27-37(74-49(69)53-31-5-13-35(14-6-31)57-43(63)21-22-44(57)64)25-71-26-38(75-50(70)54-32-7-15-36(16-8-32)58-45(65)23-24-46(58)66)28-73-48(68)52-30-3-11-34(12-4-30)56-41(61)19-20-42(56)62/h1-24,37-38H,25-28H2,(H,51,67)(H,52,68)(H,53,69)(H,54,70)
InChIKeyLQZJHWDWXXVLNI-UHFFFAOYSA-N
XLogP4.45
TPSA312.07 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.89
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?
The IUPAC name of [3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate (CID 122383114) is [3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate.
What is the SMILES notation for [3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?
The canonical SMILES for [3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate is O=C(Nc1ccc(N2C(=O)C=CC2=O)cc1)OCC(COCC(COC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1)OC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1)OC(=O)Nc1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of [3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?
The InChIKey is LQZJHWDWXXVLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N8O17/c59-39-17-18-40(60)55(39)33-9-1-29(2-10-33)51-47(67)72-27-37(74-49(69)53-31-5-13-35(14-6-31)57-43(63)21-22-44(57)64)25-71-26-38(75-50(70)54-32-7-15-36(16-8-32)58-45(65)23-24-46(58)66)28-73-48(68)52-30-3-11-34(12-4-30)56-41(61)19-20-42(56)62/h1-24,37-38H,25-28H2,(H,51,67)(H,52,68)(H,53,69)(H,54,70).
What are the key properties of [3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?
[3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate has a molecular weight of 1022.89 g/mol, XLogP of 4.45, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate is sourced from PubChem (CID 122383114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).