3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid

C24H26FN5O6 — CID 18667711

IUPAC3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
SMILESCC1(C)C(=O)N(CC(=O)NCCC(=O)O)C(=O)N1Cc1ccc(NC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C24H26FN5O6/c1-24(2)21(34)29(14-19(31)26-12-11-20(32)33)23(36)30(24)13-15-7-9-16(10-8-15)27-22(35)28-18-6-4-3-5-17(18)25/h3-10H,11-14H2,1-2H3,(H,26,31)(H,32,33)(H2,27,28,35)
InChIKeyKTFJRHJGBVPGPG-UHFFFAOYSA-N
MW499.50 g/mol
LogP2.60
Rot. Bonds9

About 3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid

3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid (PubChem CID 18667711) has the molecular formula C24H26FN5O6 and a molecular weight of 499.50 g/mol. Its IUPAC name is 3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
PubChem CID18667711
Molecular FormulaC24H26FN5O6
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Name3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
SMILESCC1(C)C(=O)N(CC(=O)NCCC(=O)O)C(=O)N1Cc1ccc(NC(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C24H26FN5O6/c1-24(2)21(34)29(14-19(31)26-12-11-20(32)33)23(36)30(24)13-15-7-9-16(10-8-15)27-22(35)28-18-6-4-3-5-17(18)25/h3-10H,11-14H2,1-2H3,(H,26,31)(H,32,33)(H2,27,28,35)
InChIKeyKTFJRHJGBVPGPG-UHFFFAOYSA-N
XLogP2.60
TPSA148.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid (CID 18667711) is 3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid is CC1(C)C(=O)N(CC(=O)NCCC(=O)O)C(=O)N1Cc1ccc(NC(=O)Nc2ccccc2F)cc1.
What is the InChIKey of 3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
The InChIKey is KTFJRHJGBVPGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O6/c1-24(2)21(34)29(14-19(31)26-12-11-20(32)33)23(36)30(24)13-15-7-9-16(10-8-15)27-22(35)28-18-6-4-3-5-17(18)25/h3-10H,11-14H2,1-2H3,(H,26,31)(H,32,33)(H2,27,28,35).
What are the key properties of 3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid?
3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid has a molecular weight of 499.50 g/mol, XLogP of 2.60, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[[4-[(2-fluorophenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 18667711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).