2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid

C36H50N2O6 — CID 19048183

IUPAC2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESCCCN(CCCCCc1ccccc1)C(=O)C1C(C(=O)O)C(C(=O)N(CCC)CCCCCc2ccccc2)C1C(=O)O
InChIInChI=1S/C36H50N2O6/c1-3-23-37(25-15-7-13-21-27-17-9-5-10-18-27)33(39)29-31(35(41)42)30(32(29)36(43)44)34(40)38(24-4-2)26-16-8-14-22-28-19-11-6-12-20-28/h5-6,9-12,17-20,29-32H,3-4,7-8,13-16,21-26H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyIKWFSYNJGRRBGW-UHFFFAOYSA-N
MW606.80 g/mol
LogP5.94
Rot. Bonds20

About 2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid

2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid (PubChem CID 19048183) has the molecular formula C36H50N2O6 and a molecular weight of 606.80 g/mol. Its IUPAC name is 2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
PubChem CID19048183
Molecular FormulaC36H50N2O6
Molecular Weight606.80 g/mol
Exact Mass606.37
IUPAC Name2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
SMILESCCCN(CCCCCc1ccccc1)C(=O)C1C(C(=O)O)C(C(=O)N(CCC)CCCCCc2ccccc2)C1C(=O)O
InChIInChI=1S/C36H50N2O6/c1-3-23-37(25-15-7-13-21-27-17-9-5-10-18-27)33(39)29-31(35(41)42)30(32(29)36(43)44)34(40)38(24-4-2)26-16-8-14-22-28-19-11-6-12-20-28/h5-6,9-12,17-20,29-32H,3-4,7-8,13-16,21-26H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyIKWFSYNJGRRBGW-UHFFFAOYSA-N
XLogP5.94
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3,4-bis[(4-benzylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663934
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
trans-(3R,4R)-3,4-bis[(4-phenylsulfanylphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67818456
2,4-bis[(4-anilinophenyl)methyl-propylcarbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048219
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
N,N-dihexyl-3-phenylpropanamide
CID 532921
15-phenyl-N,N-dipropylpentadecan-1-amine;hydrate
CID 173447970
carbonic acid;pentylbenzene
CID 157127683
hexylbenzene;hydrogen peroxide
CID 90001206
N-octyl-N-(5-phenylpentyl)octan-1-amine
CID 175488392
N,N-dihexyl-12-phenyldodecan-1-amine
CID 158185325
N-dodecyl-N-ethyl-3-phenylpropanamide
CID 91693976

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid (CID 19048183) is 2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid is CCCN(CCCCCc1ccccc1)C(=O)C1C(C(=O)O)C(C(=O)N(CCC)CCCCCc2ccccc2)C1C(=O)O.
What is the InChIKey of 2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid?
The InChIKey is IKWFSYNJGRRBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N2O6/c1-3-23-37(25-15-7-13-21-27-17-9-5-10-18-27)33(39)29-31(35(41)42)30(32(29)36(43)44)34(40)38(24-4-2)26-16-8-14-22-28-19-11-6-12-20-28/h5-6,9-12,17-20,29-32H,3-4,7-8,13-16,21-26H2,1-2H3,(H,41,42)(H,43,44).
What are the key properties of 2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid?
2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid has a molecular weight of 606.80 g/mol, XLogP of 5.94, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[5-phenylpentyl(propyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 19048183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).