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

C35H48N2O6 — CID 57176059

IUPAC3-[2-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCC1(C)OCC(C)(C)C(C(=O)c2cc[nH]c2C(CC(=O)O)C2CCCCC2NC(=O)C2CCCC2Cc2ccccc2)O1
InChIInChI=1S/C35H48N2O6/c1-34(2)21-42-35(3,4)43-32(34)31(40)26-17-18-36-30(26)27(20-29(38)39)25-14-8-9-16-28(25)37-33(41)24-15-10-13-23(24)19-22-11-6-5-7-12-22/h5-7,11-12,17-18,23-25,27-28,32,36H,8-10,13-16,19-21H2,1-4H3,(H,37,41)(H,38,39)
InChIKeyGKBXHAMVOOJMNO-UHFFFAOYSA-N
MW592.78 g/mol
LogP6.27
Rot. Bonds10

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

3-[2-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 57176059) has the molecular formula C35H48N2O6 and a molecular weight of 592.78 g/mol. Its IUPAC name is 3-[2-[(2-benzylcyclopentanecarbonyl)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-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID57176059
Molecular FormulaC35H48N2O6
Molecular Weight592.78 g/mol
Exact Mass592.35
IUPAC Name3-[2-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCC1(C)OCC(C)(C)C(C(=O)c2cc[nH]c2C(CC(=O)O)C2CCCCC2NC(=O)C2CCCC2Cc2ccccc2)O1
InChIInChI=1S/C35H48N2O6/c1-34(2)21-42-35(3,4)43-32(34)31(40)26-17-18-36-30(26)27(20-29(38)39)25-14-8-9-16-28(25)37-33(41)24-15-10-13-23(24)19-22-11-6-5-7-12-22/h5-7,11-12,17-18,23-25,27-28,32,36H,8-10,13-16,19-21H2,1-4H3,(H,37,41)(H,38,39)
InChIKeyGKBXHAMVOOJMNO-UHFFFAOYSA-N
XLogP6.27
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.78
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(2-benzylcyclopentanecarbonyl)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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-benzylcyclopentanecarbonyl)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-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid (CID 57176059) is 3-[2-[(2-benzylcyclopentanecarbonyl)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-[(2-benzylcyclopentanecarbonyl)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-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid is CC1(C)OCC(C)(C)C(C(=O)c2cc[nH]c2C(CC(=O)O)C2CCCCC2NC(=O)C2CCCC2Cc2ccccc2)O1.
What is the InChIKey of 3-[2-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is GKBXHAMVOOJMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N2O6/c1-34(2)21-42-35(3,4)43-32(34)31(40)26-17-18-36-30(26)27(20-29(38)39)25-14-8-9-16-28(25)37-33(41)24-15-10-13-23(24)19-22-11-6-5-7-12-22/h5-7,11-12,17-18,23-25,27-28,32,36H,8-10,13-16,19-21H2,1-4H3,(H,37,41)(H,38,39).
What are the key properties of 3-[2-[(2-benzylcyclopentanecarbonyl)amino]cyclohexyl]-3-[3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)-1H-pyrrol-2-yl]propanoic acid?
3-[2-[(2-benzylcyclopentanecarbonyl)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 592.78 g/mol, XLogP of 6.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-benzylcyclopentanecarbonyl)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 57176059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).