2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid

C45H77N3O6 — CID 56988255

IUPAC2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid
SMILESCCCCCCCCC=CCCCCCCC(C)(C)NC(=O)NC(c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)(C1CCCC1)C(CCCC)C(=O)O
InChIInChI=1S/C45H77N3O6/c1-9-11-13-14-15-16-17-18-19-20-21-22-23-26-31-43(5,6)47-41(52)48-45(34-27-24-25-28-34,36(40(50)51)29-12-10-2)38-35(30-32-46-38)37(49)39-42(3,4)33-53-44(7,8)54-39/h18-19,30,32,34,36,39,46H,9-17,20-29,31,33H2,1-8H3,(H,50,51)(H2,47,48,52)
InChIKeyYUSWOZGWXDBAGR-UHFFFAOYSA-N
MW756.13 g/mol
LogP11.38
Rot. Bonds25

About 2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid

2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid (PubChem CID 56988255) has the molecular formula C45H77N3O6 and a molecular weight of 756.13 g/mol. Its IUPAC name is 2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid.

Molecular Properties

Compound Name2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid
PubChem CID56988255
Molecular FormulaC45H77N3O6
Molecular Weight756.13 g/mol
Exact Mass755.58
IUPAC Name2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid
SMILESCCCCCCCCC=CCCCCCCC(C)(C)NC(=O)NC(c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)(C1CCCC1)C(CCCC)C(=O)O
InChIInChI=1S/C45H77N3O6/c1-9-11-13-14-15-16-17-18-19-20-21-22-23-26-31-43(5,6)47-41(52)48-45(34-27-24-25-28-34,36(40(50)51)29-12-10-2)38-35(30-32-46-38)37(49)39-42(3,4)33-53-44(7,8)54-39/h18-19,30,32,34,36,39,46H,9-17,20-29,31,33H2,1-8H3,(H,50,51)(H2,47,48,52)
InChIKeyYUSWOZGWXDBAGR-UHFFFAOYSA-N
XLogP11.38
TPSA129.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.13
LogP ≤ 511.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid?
The IUPAC name of 2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid (CID 56988255) is 2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid.
What is the SMILES notation for 2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid?
The canonical SMILES for 2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid is CCCCCCCCC=CCCCCCCC(C)(C)NC(=O)NC(c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)(C1CCCC1)C(CCCC)C(=O)O.
What is the InChIKey of 2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid?
The InChIKey is YUSWOZGWXDBAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H77N3O6/c1-9-11-13-14-15-16-17-18-19-20-21-22-23-26-31-43(5,6)47-41(52)48-45(34-27-24-25-28-34,36(40(50)51)29-12-10-2)38-35(30-32-46-38)37(49)39-42(3,4)33-53-44(7,8)54-39/h18-19,30,32,34,36,39,46H,9-17,20-29,31,33H2,1-8H3,(H,50,51)(H2,47,48,52).
What are the key properties of 2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid?
2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid has a molecular weight of 756.13 g/mol, XLogP of 11.38, 25 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-(2-methyloctadec-9-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid is sourced from PubChem (CID 56988255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).