(2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate

C16H26N2O5 — CID 91158670

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
SMILES[2H]CCCCC(C)NC(=O)CCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H26N2O5/c1-3-4-7-12(2)17-13(19)8-5-6-9-16(22)23-18-14(20)10-11-15(18)21/h10-12,20-21H,3-9H2,1-2H3,(H,17,19)/i1D
InChIKeyOQFMZZGJXBXQLJ-MICDWDOJSA-N
MW327.40 g/mol
LogP2.11
Rot. Bonds11

About (2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate

(2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate (PubChem CID 91158670) has the molecular formula C16H26N2O5 and a molecular weight of 327.40 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
PubChem CID91158670
Molecular FormulaC16H26N2O5
Molecular Weight327.40 g/mol
Exact Mass327.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate
SMILES[2H]CCCCC(C)NC(=O)CCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H26N2O5/c1-3-4-7-12(2)17-13(19)8-5-6-9-16(22)23-18-14(20)10-11-15(18)21/h10-12,20-21H,3-9H2,1-2H3,(H,17,19)/i1D
InChIKeyOQFMZZGJXBXQLJ-MICDWDOJSA-N
XLogP2.11
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate with MolForge

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
N-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-hydroxyhexyl]-2,2,2-trifluoroacetamide
CID 91392457
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 91465498
(2,5-Dihydroxypyrrol-1-yl) 5-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91522402
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate
CID 123154022

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate (CID 91158670) is (2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate is [2H]CCCCC(C)NC(=O)CCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate?
The InChIKey is OQFMZZGJXBXQLJ-MICDWDOJSA-N. The full InChI is InChI=1S/C16H26N2O5/c1-3-4-7-12(2)17-13(19)8-5-6-9-16(22)23-18-14(20)10-11-15(18)21/h10-12,20-21H,3-9H2,1-2H3,(H,17,19)/i1D.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate has a molecular weight of 327.40 g/mol, XLogP of 2.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-(6-deuteriohexan-2-ylamino)-6-oxohexanoate is sourced from PubChem (CID 91158670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).