18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid

C32H52N2O8 — CID 159620994

IUPAC18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C32H52N2O8/c35-26(18-14-13-17-25-34-29(37)23-24-30(34)38)21-22-27(32(41)42)33-28(36)19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-20-31(39)40/h23-24,27H,1-22,25H2,(H,33,36)(H,39,40)(H,41,42)
InChIKeyMNWPZKUNBHAHIF-UHFFFAOYSA-N
MW592.77 g/mol
LogP5.72
Rot. Bonds28

About 18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid

18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid (PubChem CID 159620994) has the molecular formula C32H52N2O8 and a molecular weight of 592.77 g/mol. Its IUPAC name is 18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid
PubChem CID159620994
Molecular FormulaC32H52N2O8
Molecular Weight592.77 g/mol
Exact Mass592.37
IUPAC Name18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C32H52N2O8/c35-26(18-14-13-17-25-34-29(37)23-24-30(34)38)21-22-27(32(41)42)33-28(36)19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-20-31(39)40/h23-24,27H,1-22,25H2,(H,33,36)(H,39,40)(H,41,42)
InChIKeyMNWPZKUNBHAHIF-UHFFFAOYSA-N
XLogP5.72
TPSA158.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.77
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid (CID 159620994) is 18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid?
The InChIKey is MNWPZKUNBHAHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O8/c35-26(18-14-13-17-25-34-29(37)23-24-30(34)38)21-22-27(32(41)42)33-28(36)19-15-11-9-7-5-3-1-2-4-6-8-10-12-16-20-31(39)40/h23-24,27H,1-22,25H2,(H,33,36)(H,39,40)(H,41,42).
What are the key properties of 18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid?
18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid has a molecular weight of 592.77 g/mol, XLogP of 5.72, 28 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[1-carboxy-9-(2,5-dioxopyrrol-1-yl)-4-oxononyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 159620994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).