(2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C26H29FN4O4 — CID 165140815

IUPAC(2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CN2C(=O)CNC2=O)c2ccccc2)cc1
InChIInChI=1S/C26H29FN4O4/c1-16(2)17-8-10-19(11-9-17)24(18-6-4-3-5-7-18)29-25(34)21-12-20(27)14-30(21)23(33)15-31-22(32)13-28-26(31)35/h3-11,16,20-21,24H,12-15H2,1-2H3,(H,28,35)(H,29,34)/t20-,21+,24+/m1/s1
InChIKeyAXYGWIGHTBIEQS-DPLHUUCSSA-N
MW480.54 g/mol
LogP2.51
Rot. Bonds7

About (2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140815) has the molecular formula C26H29FN4O4 and a molecular weight of 480.54 g/mol. Its IUPAC name is (2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140815
Molecular FormulaC26H29FN4O4
Molecular Weight480.54 g/mol
Exact Mass480.22
IUPAC Name(2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CN2C(=O)CNC2=O)c2ccccc2)cc1
InChIInChI=1S/C26H29FN4O4/c1-16(2)17-8-10-19(11-9-17)24(18-6-4-3-5-7-18)29-25(34)21-12-20(27)14-30(21)23(33)15-31-22(32)13-28-26(31)35/h3-11,16,20-21,24H,12-15H2,1-2H3,(H,28,35)(H,29,34)/t20-,21+,24+/m1/s1
InChIKeyAXYGWIGHTBIEQS-DPLHUUCSSA-N
XLogP2.51
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-Dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 2107999
(5S)-3-Benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 40633600
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
3-{4-Oxo-4-[(2s)-2-(Pyrrolidin-1-Ylcarbonyl)pyrrolidin-1-Yl]butyl}-5,5-Diphenylimidazolidine-2,4-Dione
CID 25155838
3-Hexyl-5,5-diphenylimidazolidine-2,4-dione
CID 24860362
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(2-oxo-2,3-dihydro-1H-imidazol-4-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895843
(2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide
CID 69989551
3-Benzyl-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 4804492
N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
CID 78225886
N-benzhydryl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 2082034
2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2087814

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140815) is (2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CN2C(=O)CNC2=O)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is AXYGWIGHTBIEQS-DPLHUUCSSA-N. The full InChI is InChI=1S/C26H29FN4O4/c1-16(2)17-8-10-19(11-9-17)24(18-6-4-3-5-7-18)29-25(34)21-12-20(27)14-30(21)23(33)15-31-22(32)13-28-26(31)35/h3-11,16,20-21,24H,12-15H2,1-2H3,(H,28,35)(H,29,34)/t20-,21+,24+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).