3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid

C33H60N4O4 — CID 59956694

IUPAC3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid
SMILESCCC1NC(CC2NC(CC3NC(CC4NCC(C)C4CCC(=O)O)C(CCC(=O)O)C3C)C(C)C2C)C(C)C1C
InChIInChI=1S/C33H60N4O4/c1-8-25-18(3)19(4)26(35-25)13-27-20(5)21(6)28(36-27)14-29-22(7)24(10-12-33(40)41)31(37-29)15-30-23(9-11-32(38)39)17(2)16-34-30/h17-31,34-37H,8-16H2,1-7H3,(H,38,39)(H,40,41)
InChIKeyYNSAFJJISOCHJM-UHFFFAOYSA-N
MW576.87 g/mol
LogP4.34
Rot. Bonds13

About 3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid (PubChem CID 59956694) has the molecular formula C33H60N4O4 and a molecular weight of 576.87 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid
PubChem CID59956694
Molecular FormulaC33H60N4O4
Molecular Weight576.87 g/mol
Exact Mass576.46
IUPAC Name3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid
SMILESCCC1NC(CC2NC(CC3NC(CC4NCC(C)C4CCC(=O)O)C(CCC(=O)O)C3C)C(C)C2C)C(C)C1C
InChIInChI=1S/C33H60N4O4/c1-8-25-18(3)19(4)26(35-25)13-27-20(5)21(6)28(36-27)14-29-22(7)24(10-12-33(40)41)31(37-29)15-30-23(9-11-32(38)39)17(2)16-34-30/h17-31,34-37H,8-16H2,1-7H3,(H,38,39)(H,40,41)
InChIKeyYNSAFJJISOCHJM-UHFFFAOYSA-N
XLogP4.34
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 54.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid (CID 59956694) is 3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid is CCC1NC(CC2NC(CC3NC(CC4NCC(C)C4CCC(=O)O)C(CCC(=O)O)C3C)C(C)C2C)C(C)C1C.
What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid?
The InChIKey is YNSAFJJISOCHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N4O4/c1-8-25-18(3)19(4)26(35-25)13-27-20(5)21(6)28(36-27)14-29-22(7)24(10-12-33(40)41)31(37-29)15-30-23(9-11-32(38)39)17(2)16-34-30/h17-31,34-37H,8-16H2,1-7H3,(H,38,39)(H,40,41).
What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid?
3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid has a molecular weight of 576.87 g/mol, XLogP of 4.34, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(2-carboxyethyl)-5-[[5-[(5-ethyl-3,4-dimethylpyrrolidin-2-yl)methyl]-3,4-dimethylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-2-yl]methyl]-4-methylpyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 59956694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).