(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide

C24H28FN3O4 — CID 46171009

IUPAC(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCCNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H28FN3O4/c1-32-20-11-5-17(6-12-20)16-22(29)28-15-2-4-21(28)24(31)27-14-3-13-26-23(30)18-7-9-19(25)10-8-18/h5-12,21H,2-4,13-16H2,1H3,(H,26,30)(H,27,31)/t21-/m1/s1
InChIKeyNUTUIGCSCOLJTH-OAQYLSRUSA-N
MW441.50 g/mol
LogP2.30
Rot. Bonds9

About (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide

(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 46171009) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
PubChem CID46171009
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCCNC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H28FN3O4/c1-32-20-11-5-17(6-12-20)16-22(29)28-15-2-4-21(28)24(31)27-14-3-13-26-23(30)18-7-9-19(25)10-8-18/h5-12,21H,2-4,13-16H2,1H3,(H,26,30)(H,27,31)/t21-/m1/s1
InChIKeyNUTUIGCSCOLJTH-OAQYLSRUSA-N
XLogP2.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide (CID 46171009) is (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide is COc1ccc(CC(=O)N2CCC[C@@H]2C(=O)NCCCNC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is NUTUIGCSCOLJTH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-32-20-11-5-17(6-12-20)16-22(29)28-15-2-4-21(28)24(31)27-14-3-13-26-23(30)18-7-9-19(25)10-8-18/h5-12,21H,2-4,13-16H2,1H3,(H,26,30)(H,27,31)/t21-/m1/s1.
What are the key properties of (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide?
(2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 441.50 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[(4-fluorobenzoyl)amino]propyl]-1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 46171009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).