(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate

C25H26N2O6 — CID 54076276

IUPAC(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O
InChIInChI=1S/C25H26N2O6/c1-15(2)13-21(24(30)33-27-22(28)11-12-23(27)29)26-25(31)32-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-12,15,20-21,28-29H,13-14H2,1-2H3,(H,26,31)/t21-/m0/s1
InChIKeyMJXPUYUQLJAVMY-NRFANRHFSA-N
MW450.49 g/mol
LogP3.81
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate

(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate (PubChem CID 54076276) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
PubChem CID54076276
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O
InChIInChI=1S/C25H26N2O6/c1-15(2)13-21(24(30)33-27-22(28)11-12-23(27)29)26-25(31)32-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-12,15,20-21,28-29H,13-14H2,1-2H3,(H,26,31)/t21-/m0/s1
InChIKeyMJXPUYUQLJAVMY-NRFANRHFSA-N
XLogP3.81
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate (CID 54076276) is (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate is CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
The InChIKey is MJXPUYUQLJAVMY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-15(2)13-21(24(30)33-27-22(28)11-12-23(27)29)26-25(31)32-14-20-18-9-5-3-7-16(18)17-8-4-6-10-19(17)20/h3-12,15,20-21,28-29H,13-14H2,1-2H3,(H,26,31)/t21-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate?
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate has a molecular weight of 450.49 g/mol, XLogP of 3.81, 7 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) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate is sourced from PubChem (CID 54076276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).