(2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

C25H26N2O6 — CID 91161370

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESO=C(CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)On1c(O)ccc1O
InChIInChI=1S/C25H26N2O6/c28-22-13-14-23(29)27(22)33-24(30)12-2-1-7-15-26-25(31)32-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-11,13-14,21,28-29H,1-2,7,12,15-16H2,(H,26,31)
InChIKeySWBQEWISJBSCRN-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.95
Rot. Bonds9

About (2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (PubChem CID 91161370) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
PubChem CID91161370
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESO=C(CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)On1c(O)ccc1O
InChIInChI=1S/C25H26N2O6/c28-22-13-14-23(29)27(22)33-24(30)12-2-1-7-15-26-25(31)32-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-11,13-14,21,28-29H,1-2,7,12,15-16H2,(H,26,31)
InChIKeySWBQEWISJBSCRN-UHFFFAOYSA-N
XLogP3.95
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (CID 91161370) is (2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is O=C(CCCCCNC(=O)OCC1c2ccccc2-c2ccccc21)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The InChIKey is SWBQEWISJBSCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c28-22-13-14-23(29)27(22)33-24(30)12-2-1-7-15-26-25(31)32-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h3-6,8-11,13-14,21,28-29H,1-2,7,12,15-16H2,(H,26,31).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate has a molecular weight of 450.49 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 91161370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).