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

C22H29N3O8 — CID 91275412

IUPACcarboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
SMILESNCCCCC(C(=O)OC(=O)O)C1(n2c(O)ccc2O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C22H29N3O8/c23-12-2-1-3-15(20(30)33-21(31)32)22(25-18(28)6-7-19(25)29)10-8-14(9-11-22)13-24-16(26)4-5-17(24)27/h4-7,14-15,28-29H,1-3,8-13,23H2,(H,31,32)
InChIKeyAWIZQLMLIIYXBR-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.68
Rot. Bonds9

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

carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate (PubChem CID 91275412) has the molecular formula C22H29N3O8 and a molecular weight of 463.49 g/mol. Its IUPAC name is carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate.

Molecular Properties

Compound Namecarboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
PubChem CID91275412
Molecular FormulaC22H29N3O8
Molecular Weight463.49 g/mol
Exact Mass463.20
IUPAC Namecarboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate
SMILESNCCCCC(C(=O)OC(=O)O)C1(n2c(O)ccc2O)CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C22H29N3O8/c23-12-2-1-3-15(20(30)33-21(31)32)22(25-18(28)6-7-19(25)29)10-8-14(9-11-22)13-24-16(26)4-5-17(24)27/h4-7,14-15,28-29H,1-3,8-13,23H2,(H,31,32)
InChIKeyAWIZQLMLIIYXBR-UHFFFAOYSA-N
XLogP1.68
TPSA172.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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-[6-[6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoylamino]hexanoylamino]hexanoate
CID 91053181
(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
[1-(2,5-Dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] hydrogen carbonate
CID 54042542
(2,5-Dioxopyrrol-1-yl)methyl 1-(2,5-dihydroxypyrrol-1-yl)cyclohexane-1-carboxylate
CID 54242498
1-[(2,5-Dihydroxypyrrol-1-yl)-(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54268545
4-[[3-(2,5-Dihydroxypyrrol-1-yl)-2,5-dioxopyrrol-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 54294139
2-(2,5-Dihydroxypyrrol-1-yl)-1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 54329280

Frequently Asked Questions

What is the IUPAC name of carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?
The IUPAC name of carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate (CID 91275412) is carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate.
What is the SMILES notation for carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?
The canonical SMILES for carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate is NCCCCC(C(=O)OC(=O)O)C1(n2c(O)ccc2O)CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?
The InChIKey is AWIZQLMLIIYXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O8/c23-12-2-1-3-15(20(30)33-21(31)32)22(25-18(28)6-7-19(25)29)10-8-14(9-11-22)13-24-16(26)4-5-17(24)27/h4-7,14-15,28-29H,1-3,8-13,23H2,(H,31,32).
What are the key properties of carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate?
carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate has a molecular weight of 463.49 g/mol, XLogP of 1.68, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 6-amino-2-[1-(2,5-dihydroxypyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]hexanoate is sourced from PubChem (CID 91275412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).