3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

C31H51N3O6 — CID 56991753

IUPAC3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCCCCC(NC(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)C(C)C
InChIInChI=1S/C31H51N3O6/c1-8-9-13-23(19(2)3)33-29(38)34-24-14-11-10-12-20(24)22(17-25(35)36)26-21(15-16-32-26)27(37)28-30(4,5)18-39-31(6,7)40-28/h15-16,19-20,22-24,28,32H,8-14,17-18H2,1-7H3,(H,35,36)(H2,33,34,38)
InChIKeyOVVVFRGLOTVTMS-UHFFFAOYSA-N
MW561.76 g/mol
LogP6.01
Rot. Bonds12

About 3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid

3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 56991753) has the molecular formula C31H51N3O6 and a molecular weight of 561.76 g/mol. Its IUPAC name is 3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID56991753
Molecular FormulaC31H51N3O6
Molecular Weight561.76 g/mol
Exact Mass561.38
IUPAC Name3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCCCCC(NC(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)C(C)C
InChIInChI=1S/C31H51N3O6/c1-8-9-13-23(19(2)3)33-29(38)34-24-14-11-10-12-20(24)22(17-25(35)36)26-21(15-16-32-26)27(37)28-30(4,5)18-39-31(6,7)40-28/h15-16,19-20,22-24,28,32H,8-14,17-18H2,1-7H3,(H,35,36)(H2,33,34,38)
InChIKeyOVVVFRGLOTVTMS-UHFFFAOYSA-N
XLogP6.01
TPSA129.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.76
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 56991753) is 3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCC(NC(=O)NC1CCCCC1C(CC(=O)O)c1[nH]ccc1C(=O)C1OC(C)(C)OCC1(C)C)C(C)C.
What is the InChIKey of 3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is OVVVFRGLOTVTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N3O6/c1-8-9-13-23(19(2)3)33-29(38)34-24-14-11-10-12-20(24)22(17-25(35)36)26-21(15-16-32-26)27(37)28-30(4,5)18-39-31(6,7)40-28/h15-16,19-20,22-24,28,32H,8-14,17-18H2,1-7H3,(H,35,36)(H2,33,34,38).
What are the key properties of 3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 561.76 g/mol, XLogP of 6.01, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylheptan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 56991753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).