3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide

C43H85N3O2 — CID 58105406

IUPAC3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
SMILESCCCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCCC)CCC1CCCC1
InChIInChI=1S/C43H85N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-36-44-42(47)34-39-46(38-33-41-31-27-28-32-41)40-35-43(48)45-37-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H,44,47)(H,45,48)
InChIKeyKCWAOZYVSWJRRF-UHFFFAOYSA-N
MW676.17 g/mol
LogP12.06
Rot. Bonds37

About 3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide

3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide (PubChem CID 58105406) has the molecular formula C43H85N3O2 and a molecular weight of 676.17 g/mol. Its IUPAC name is 3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide.

Molecular Properties

Compound Name3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
PubChem CID58105406
Molecular FormulaC43H85N3O2
Molecular Weight676.17 g/mol
Exact Mass675.66
IUPAC Name3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
SMILESCCCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCCC)CCC1CCCC1
InChIInChI=1S/C43H85N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-36-44-42(47)34-39-46(38-33-41-31-27-28-32-41)40-35-43(48)45-37-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H,44,47)(H,45,48)
InChIKeyKCWAOZYVSWJRRF-UHFFFAOYSA-N
XLogP12.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.17
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?
The IUPAC name of 3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide (CID 58105406) is 3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide.
What is the SMILES notation for 3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?
The canonical SMILES for 3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide is CCCCCCCCCCCCCCCNC(=O)CCN(CCC(=O)NCCCCCCCCCCCCCCC)CCC1CCCC1.
What is the InChIKey of 3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?
The InChIKey is KCWAOZYVSWJRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-36-44-42(47)34-39-46(38-33-41-31-27-28-32-41)40-35-43(48)45-37-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h41H,3-40H2,1-2H3,(H,44,47)(H,45,48).
What are the key properties of 3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide?
3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide has a molecular weight of 676.17 g/mol, XLogP of 12.06, 37 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopentylethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide is sourced from PubChem (CID 58105406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).