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

C31H48N2O6 — CID 57176433

IUPAC3-[2-[(1-butylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCC1
InChIInChI=1S/C31H48N2O6/c1-6-7-14-31(15-10-16-31)28(37)33-23-12-9-8-11-20(23)22(18-24(34)35)25-21(13-17-32-25)26(36)27-29(2,3)19-38-30(4,5)39-27/h13,17,20,22-23,27,32H,6-12,14-16,18-19H2,1-5H3,(H,33,37)(H,34,35)
InChIKeyPTDQTZDXANCCRJ-UHFFFAOYSA-N
MW544.73 g/mol
LogP5.97
Rot. Bonds11

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

3-[2-[(1-butylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57176433) has the molecular formula C31H48N2O6 and a molecular weight of 544.73 g/mol. Its IUPAC name is 3-[2-[(1-butylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1-butylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID57176433
Molecular FormulaC31H48N2O6
Molecular Weight544.73 g/mol
Exact Mass544.35
IUPAC Name3-[2-[(1-butylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCC1
InChIInChI=1S/C31H48N2O6/c1-6-7-14-31(15-10-16-31)28(37)33-23-12-9-8-11-20(23)22(18-24(34)35)25-21(13-17-32-25)26(36)27-29(2,3)19-38-30(4,5)39-27/h13,17,20,22-23,27,32H,6-12,14-16,18-19H2,1-5H3,(H,33,37)(H,34,35)
InChIKeyPTDQTZDXANCCRJ-UHFFFAOYSA-N
XLogP5.97
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.73
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(1-butylcyclobutanecarbonyl)amino]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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Related Compounds

6-(tetradecanoylamino)-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
CID 56982479
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
3-[2-[(1-nonylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
CID 56988906
3-[2-(octadecan-8-ylcarbamoylamino)cycloheptyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
CID 56989367
3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
CID 56991168
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
3-[2-[(1-octadec-9-enylcyclohexanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
CID 57000726
2-[cyclohexyl-(hexadec-11-en-2-ylcarbamoylamino)-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]methyl]hexanoic acid
CID 57000974
3-[3-(5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
CID 57004854
3-[2-(2,2-dimethyltetradecan-3-ylcarbamoylamino)cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
CID 57008426
6-[3-(2-methyloctadec-9-enoyl)-1H-pyrrol-2-yl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]hexanoic acid
CID 57014020
3-(hexadecanoylamino)propyl 3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoate
CID 57015228

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-butylcyclobutanecarbonyl)amino]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-[(1-butylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57176433) is 3-[2-[(1-butylcyclobutanecarbonyl)amino]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-[(1-butylcyclobutanecarbonyl)amino]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-[(1-butylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CCCCC1(C(=O)NC2CCCCC2C(CC(=O)O)c2[nH]ccc2C(=O)C2OC(C)(C)OCC2(C)C)CCC1.
What is the InChIKey of 3-[2-[(1-butylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is PTDQTZDXANCCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O6/c1-6-7-14-31(15-10-16-31)28(37)33-23-12-9-8-11-20(23)22(18-24(34)35)25-21(13-17-32-25)26(36)27-29(2,3)19-38-30(4,5)39-27/h13,17,20,22-23,27,32H,6-12,14-16,18-19H2,1-5H3,(H,33,37)(H,34,35).
What are the key properties of 3-[2-[(1-butylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
3-[2-[(1-butylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 544.73 g/mol, XLogP of 5.97, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-butylcyclobutanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57176433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).