(2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate

C34H51N5O9 — CID 91053181

IUPAC(2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
SMILESO=C(CCCCCNC(=O)CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C34H51N5O9/c40-27(36-22-8-3-6-12-33(46)48-39-31(44)19-20-32(39)45)10-4-1-7-21-35-28(41)11-5-2-9-23-37-34(47)26-15-13-25(14-16-26)24-38-29(42)17-18-30(38)43/h17-20,25-26,44-45H,1-16,21-24H2,(H,35,41)(H,36,40)(H,37,47)
InChIKeyFLIWTFYPSRFMDN-UHFFFAOYSA-N
MW673.81 g/mol
LogP2.62
Rot. Bonds22

About (2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate (PubChem CID 91053181) has the molecular formula C34H51N5O9 and a molecular weight of 673.81 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
PubChem CID91053181
Molecular FormulaC34H51N5O9
Molecular Weight673.81 g/mol
Exact Mass673.37
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
SMILESO=C(CCCCCNC(=O)CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C34H51N5O9/c40-27(36-22-8-3-6-12-33(46)48-39-31(44)19-20-32(39)45)10-4-1-7-21-35-28(41)11-5-2-9-23-37-34(47)26-15-13-25(14-16-26)24-38-29(42)17-18-30(38)43/h17-20,25-26,44-45H,1-16,21-24H2,(H,35,41)(H,36,40)(H,37,47)
InChIKeyFLIWTFYPSRFMDN-UHFFFAOYSA-N
XLogP2.62
TPSA196.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.81
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate with MolForge

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54541577
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl) 6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoate
CID 123154022
(2,5-Dihydroxypyrrol-1-yl) 4-[6-(prop-2-enoylamino)hexanoylamino]butanoate
CID 53710762
(2,5-Dihydroxypyrrol-1-yl) 6-(2-methylprop-2-enoylamino)hexanoate
CID 53745223
(2,5-Dihydroxypyrrol-1-yl) 1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53806879
1-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53810001
(2,5-Dihydroxypyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboperoxoate
CID 53858941
(2,5-Dihydroxypyrrol-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexane-1-carboxylate
CID 53868014
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 53920565
(2,5-Dihydroxypyrrol-1-yl) 6-[(2-hexyl-3-oxodecanoyl)amino]hexanoate
CID 53949978
(2,5-Dihydroxypyrrol-1-yl) 6-(prop-2-enoylamino)hexanoate
CID 54176926

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate (CID 91053181) is (2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate is O=C(CCCCCNC(=O)CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)NCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate?
The InChIKey is FLIWTFYPSRFMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N5O9/c40-27(36-22-8-3-6-12-33(46)48-39-31(44)19-20-32(39)45)10-4-1-7-21-35-28(41)11-5-2-9-23-37-34(47)26-15-13-25(14-16-26)24-38-29(42)17-18-30(38)43/h17-20,25-26,44-45H,1-16,21-24H2,(H,35,41)(H,36,40)(H,37,47).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate?
(2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate has a molecular weight of 673.81 g/mol, XLogP of 2.62, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 6-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate is sourced from PubChem (CID 91053181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).