(2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate

C22H38N2O7 — CID 123598555

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate
SMILESCC(C)(CCOC(C)(C)CCCCC(=O)On1c(O)ccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O7/c1-20(2,3)30-19(28)23-21(4,5)14-15-29-22(6,7)13-9-8-10-18(27)31-24-16(25)11-12-17(24)26/h11-12,25-26H,8-10,13-15H2,1-7H3,(H,23,28)
InChIKeyMDUGAPCHCHYNMP-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.90
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate

(2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate (PubChem CID 123598555) has the molecular formula C22H38N2O7 and a molecular weight of 442.55 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate
PubChem CID123598555
Molecular FormulaC22H38N2O7
Molecular Weight442.55 g/mol
Exact Mass442.27
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate
SMILESCC(C)(CCOC(C)(C)CCCCC(=O)On1c(O)ccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H38N2O7/c1-20(2,3)30-19(28)23-21(4,5)14-15-29-22(6,7)13-9-8-10-18(27)31-24-16(25)11-12-17(24)26/h11-12,25-26H,8-10,13-15H2,1-7H3,(H,23,28)
InChIKeyMDUGAPCHCHYNMP-UHFFFAOYSA-N
XLogP3.90
TPSA119.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[[3-[3-[3-(1,1-difluoropropyl)non-8-enoylamino]-3-methylbutoxy]-3-methylbutyl]amino]-4-oxobutanoate
CID 123212089
17-[[(2S)-1-(2,5-dihydroxypyrrol-1-yl)oxy-1-oxopropan-2-yl]carbamoyl]pentatriacontan-18-yl octadecanoate
CID 53735171
2-[8-(2,5-Dihydroxypyrrol-1-yl)oxy-8-oxooctyl]dodecanoic acid
CID 53886180
[4-[C-(2,5-dihydroxypyrrol-1-yl)oxycarbonimidoyl]oxy-2-methylpentan-2-yl] 2-ethylhexaneperoxoate
CID 53940242
(2,5-Dihydroxypyrrol-1-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54303934
7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanedioate
CID 54429730
5-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2R)-2-amino-2-hexadecanoylpentanedioate
CID 57014898
7-O-tert-butyl 1-O-(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminoheptanedioate
CID 57253272
(2,5-Dihydroxypyrrol-1-yl) 3-(2,4,4-trimethylhexan-2-ylcarbamoyloxymethyl)-4-(2,4,4-trimethylpentan-2-ylcarbamoyloxy)butanoate
CID 90691938
16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate
CID 90729772
(2,5-Dihydroxypyrrol-1-yl) 6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoate
CID 90750924
Tert-butyl 16-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy-propylamino]-16-oxohexadecanoate
CID 90800379

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate (CID 123598555) is (2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate is CC(C)(CCOC(C)(C)CCCCC(=O)On1c(O)ccc1O)NC(=O)OC(C)(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate?
The InChIKey is MDUGAPCHCHYNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O7/c1-20(2,3)30-19(28)23-21(4,5)14-15-29-22(6,7)13-9-8-10-18(27)31-24-16(25)11-12-17(24)26/h11-12,25-26H,8-10,13-15H2,1-7H3,(H,23,28).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate?
(2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate has a molecular weight of 442.55 g/mol, XLogP of 3.90, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-methyl-6-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]heptanoate is sourced from PubChem (CID 123598555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).