(2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate

C39H60N2O9 — CID 91190884

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)N(CCC(=O)OC(C)(C)C)Cc1ccccc1C(=O)On1c(O)ccc1O
InChIInChI=1S/C39H60N2O9/c1-38(2,3)48-35(45)24-18-16-14-12-10-8-7-9-11-13-15-17-23-32(42)40(28-27-36(46)49-39(4,5)6)29-30-21-19-20-22-31(30)37(47)50-41-33(43)25-26-34(41)44/h19-22,25-26,43-44H,7-18,23-24,27-29H2,1-6H3
InChIKeyUHBJJMSBTQSYJC-UHFFFAOYSA-N
MW700.91 g/mol
LogP8.03
Rot. Bonds22

About (2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate (PubChem CID 91190884) has the molecular formula C39H60N2O9 and a molecular weight of 700.91 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate
PubChem CID91190884
Molecular FormulaC39H60N2O9
Molecular Weight700.91 g/mol
Exact Mass700.43
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)N(CCC(=O)OC(C)(C)C)Cc1ccccc1C(=O)On1c(O)ccc1O
InChIInChI=1S/C39H60N2O9/c1-38(2,3)48-35(45)24-18-16-14-12-10-8-7-9-11-13-15-17-23-32(42)40(28-27-36(46)49-39(4,5)6)29-30-21-19-20-22-31(30)37(47)50-41-33(43)25-26-34(41)44/h19-22,25-26,43-44H,7-18,23-24,27-29H2,1-6H3
InChIKeyUHBJJMSBTQSYJC-UHFFFAOYSA-N
XLogP8.03
TPSA144.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.91
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate (CID 91190884) is (2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCC(=O)N(CCC(=O)OC(C)(C)C)Cc1ccccc1C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate?
The InChIKey is UHBJJMSBTQSYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N2O9/c1-38(2,3)48-35(45)24-18-16-14-12-10-8-7-9-11-13-15-17-23-32(42)40(28-27-36(46)49-39(4,5)6)29-30-21-19-20-22-31(30)37(47)50-41-33(43)25-26-34(41)44/h19-22,25-26,43-44H,7-18,23-24,27-29H2,1-6H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate has a molecular weight of 700.91 g/mol, XLogP of 8.03, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]methyl]benzoate is sourced from PubChem (CID 91190884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).