18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

C33H55N3O12 — CID 90792728

IUPAC18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)On1c(O)ccc1O)C(=O)O
InChIInChI=1S/C33H55N3O12/c37-27(34-21-22-46-23-24-47-25-32(43)48-36-29(39)19-20-30(36)40)18-17-26(33(44)45)35-28(38)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-31(41)42/h19-20,26,39-40H,1-18,21-25H2,(H,34,37)(H,35,38)(H,41,42)(H,44,45)
InChIKeyWDRQXJOCPDICOX-UHFFFAOYSA-N
MW685.81 g/mol
LogP3.68
Rot. Bonds31

About 18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 90792728) has the molecular formula C33H55N3O12 and a molecular weight of 685.81 g/mol. Its IUPAC name is 18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
PubChem CID90792728
Molecular FormulaC33H55N3O12
Molecular Weight685.81 g/mol
Exact Mass685.38
IUPAC Name18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)On1c(O)ccc1O)C(=O)O
InChIInChI=1S/C33H55N3O12/c37-27(34-21-22-46-23-24-47-25-32(43)48-36-29(39)19-20-30(36)40)18-17-26(33(44)45)35-28(38)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-31(41)42/h19-20,26,39-40H,1-18,21-25H2,(H,34,37)(H,35,38)(H,41,42)(H,44,45)
InChIKeyWDRQXJOCPDICOX-UHFFFAOYSA-N
XLogP3.68
TPSA222.95 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 90792728) is 18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)On1c(O)ccc1O)C(=O)O.
What is the InChIKey of 18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
The InChIKey is WDRQXJOCPDICOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O12/c37-27(34-21-22-46-23-24-47-25-32(43)48-36-29(39)19-20-30(36)40)18-17-26(33(44)45)35-28(38)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-31(41)42/h19-20,26,39-40H,1-18,21-25H2,(H,34,37)(H,35,38)(H,41,42)(H,44,45).
What are the key properties of 18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid?
18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 685.81 g/mol, XLogP of 3.68, 31 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[1-carboxy-4-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 90792728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).