(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate

C23H32N2O6 — CID 54026794

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate
SMILESCC(Cc1ccc(CCCC(=O)On2c(O)ccc2O)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O6/c1-16(24(5)22(29)30-23(2,3)4)15-18-11-9-17(10-12-18)7-6-8-21(28)31-25-19(26)13-14-20(25)27/h9-14,16,26-27H,6-8,15H2,1-5H3
InChIKeyLCTCNPUCDVENAU-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.68
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate (PubChem CID 54026794) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate
PubChem CID54026794
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate
SMILESCC(Cc1ccc(CCCC(=O)On2c(O)ccc2O)cc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O6/c1-16(24(5)22(29)30-23(2,3)4)15-18-11-9-17(10-12-18)7-6-8-21(28)31-25-19(26)13-14-20(25)27/h9-14,16,26-27H,6-8,15H2,1-5H3
InChIKeyLCTCNPUCDVENAU-UHFFFAOYSA-N
XLogP3.68
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate with MolForge

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 54035650
(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-Dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
CID 57018411
tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
CID 91030864
(2,5-dihydroxypyrrol-1-yl) (3R)-4-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 91406069
(2,5-Dihydroxypyrrol-1-yl) 3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123704557
(2,5-Dihydroxypyrrol-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 53657919
(2,5-Dihydroxypyrrol-1-yl) 2-(4-phenylphenyl)acetate
CID 53663943
(3-benzyl-2,5-dihydroxypyrrol-1-yl) (2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53665379
(2,5-Dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 53684769
1-O-benzyl 14-O-(2,5-dihydroxypyrrol-1-yl) tetradecanedioate
CID 53692568
(2,5-dihydroxypyrrol-1-yl) (2R)-2-[2-(N,2-dimethylanilino)-2-oxoethyl]-4-methylpentanoate
CID 53705985

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate (CID 54026794) is (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate is CC(Cc1ccc(CCCC(=O)On2c(O)ccc2O)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate?
The InChIKey is LCTCNPUCDVENAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-16(24(5)22(29)30-23(2,3)4)15-18-11-9-17(10-12-18)7-6-8-21(28)31-25-19(26)13-14-20(25)27/h9-14,16,26-27H,6-8,15H2,1-5H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate has a molecular weight of 432.52 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]butanoate is sourced from PubChem (CID 54026794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).