4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid

C27H40N2O6 — CID 142494086

IUPAC4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC(=O)OCON(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O
InChIInChI=1S/C27H40N2O6/c1-2-26(31)34-20-35-28(16-10-9-13-21-11-5-3-6-12-21)19-25(30)29-18-23(17-24(29)27(32)33)22-14-7-4-8-15-22/h3,5-6,11-12,22-24H,2,4,7-10,13-20H2,1H3,(H,32,33)
InChIKeyYGTORGALFNYYAV-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.04
Rot. Bonds13

About 4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid

4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 142494086) has the molecular formula C27H40N2O6 and a molecular weight of 488.63 g/mol. Its IUPAC name is 4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID142494086
Molecular FormulaC27H40N2O6
Molecular Weight488.63 g/mol
Exact Mass488.29
IUPAC Name4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCCC(=O)OCON(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O
InChIInChI=1S/C27H40N2O6/c1-2-26(31)34-20-35-28(16-10-9-13-21-11-5-3-6-12-21)19-25(30)29-18-23(17-24(29)27(32)33)22-14-7-4-8-15-22/h3,5-6,11-12,22-24H,2,4,7-10,13-20H2,1H3,(H,32,33)
InChIKeyYGTORGALFNYYAV-UHFFFAOYSA-N
XLogP4.04
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid (CID 142494086) is 4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid is CCC(=O)OCON(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O.
What is the InChIKey of 4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YGTORGALFNYYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O6/c1-2-26(31)34-20-35-28(16-10-9-13-21-11-5-3-6-12-21)19-25(30)29-18-23(17-24(29)27(32)33)22-14-7-4-8-15-22/h3,5-6,11-12,22-24H,2,4,7-10,13-20H2,1H3,(H,32,33).
What are the key properties of 4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid?
4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 488.63 g/mol, XLogP of 4.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-1-[2-[4-phenylbutyl(propanoyloxymethoxy)amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142494086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).