(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate

C19H31N3O11 — CID 90848496

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate
SMILESCOCCOC(=O)NCC(CNC(=O)OCCOC)OCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H31N3O11/c1-28-8-10-31-18(26)20-12-14(13-21-19(27)32-11-9-29-2)30-7-3-4-17(25)33-22-15(23)5-6-16(22)24/h5-6,14,23-24H,3-4,7-13H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyDDDAMJYZDHZECU-UHFFFAOYSA-N
MW477.47 g/mol
LogP-0.23
Rot. Bonds16

About (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate (PubChem CID 90848496) has the molecular formula C19H31N3O11 and a molecular weight of 477.47 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate
PubChem CID90848496
Molecular FormulaC19H31N3O11
Molecular Weight477.47 g/mol
Exact Mass477.20
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate
SMILESCOCCOC(=O)NCC(CNC(=O)OCCOC)OCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C19H31N3O11/c1-28-8-10-31-18(26)20-12-14(13-21-19(27)32-11-9-29-2)30-7-3-4-17(25)33-22-15(23)5-6-16(22)24/h5-6,14,23-24H,3-4,7-13H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyDDDAMJYZDHZECU-UHFFFAOYSA-N
XLogP-0.23
TPSA176.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53808918
(2,5-Dihydroxypyrrol-1-yl) 2-acetamidoacetate
CID 53922588
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]acetate
CID 53925778
(2,5-dihydroxypyrrol-1-yl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 53954343
(2,5-dihydroxypyrrol-1-yl) (2S)-2,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53987788
(2,5-dihydroxypyrrol-1-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025288
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54025289
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 54109610
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(butoxycarbonylamino)hexanoate
CID 54123430
(2,5-dihydroxypyrrol-1-yl) 2-[[(2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]propanoyl]amino]acetate
CID 54175676
(2,5-Dihydroxypyrrol-1-yl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54182966

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate (CID 90848496) is (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate is COCCOC(=O)NCC(CNC(=O)OCCOC)OCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate?
The InChIKey is DDDAMJYZDHZECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O11/c1-28-8-10-31-18(26)20-12-14(13-21-19(27)32-11-9-29-2)30-7-3-4-17(25)33-22-15(23)5-6-16(22)24/h5-6,14,23-24H,3-4,7-13H2,1-2H3,(H,20,26)(H,21,27).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate has a molecular weight of 477.47 g/mol, XLogP of -0.23, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[1,3-bis(2-methoxyethoxycarbonylamino)propan-2-yloxy]butanoate is sourced from PubChem (CID 90848496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).