(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid

C29H30N2O4 — CID 69083920

IUPAC(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccccc2)C1=O
InChIInChI=1S/C29H30N2O4/c1-20(2)18-25(26(32)33)31-27(34)29(3,24-12-8-5-9-13-24)30(28(31)35)19-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,20,25H,18-19H2,1-3H3,(H,32,33)/t25?,29-/m0/s1
InChIKeyYTYRMLJHEUZNJG-QFCCLOIZSA-N
MW470.57 g/mol
LogP5.53
Rot. Bonds8

About (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid

(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid (PubChem CID 69083920) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid
PubChem CID69083920
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccccc2)C1=O
InChIInChI=1S/C29H30N2O4/c1-20(2)18-25(26(32)33)31-27(34)29(3,24-12-8-5-9-13-24)30(28(31)35)19-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,20,25H,18-19H2,1-3H3,(H,32,33)/t25?,29-/m0/s1
InChIKeyYTYRMLJHEUZNJG-QFCCLOIZSA-N
XLogP5.53
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoate
CID 131723411
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen
CID 160935409
(3R)-3-[[(2R)-2-[4,4-dimethyl-2,5-dioxo-3-[[4-[(E)-2-phenylethenyl]phenyl]methyl]imidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
CID 135550511
(3S)-3-amino-4-[2-(N-[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]anilino)acetyl]oxy-4-oxobutanoic acid
CID 91098750
4-[[carboxy(phenyl)methyl]amino]-3-[[2-[4,4-dimethyl-3-[[4-(methylcarbamoylamino)phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 20714315
(3S)-3-(2,4-dimethoxy-6-methylcyclohexa-2,4-dien-1-yl)-3-[[4-methyl-2-[4-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxo-4-phenylimidazolidin-1-yl]pentanoyl]amino]propanoic acid
CID 163821536
3-[[2-[3-[[4-[2-(2-fluorophenyl)ethynyl]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]butanoic acid
CID 18758566
3-[[2-(3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 22096523
(2S)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-4-methylpentanoic acid
CID 69108488
4-methyl-2-(3-methyl-2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)pentanoic acid
CID 43437413
(3S)-3-[[2-[3-benzyl-4-[4-[(benzylcarbamoylamino)methyl]phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 59894436
4-(2,5-dioxopyrrolidin-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 138112022

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid (CID 69083920) is (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid is CC(C)CC(C(=O)O)N1C(=O)N(Cc2ccc(-c3ccccc3)cc2)[C@@](C)(c2ccccc2)C1=O.
What is the InChIKey of (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid?
The InChIKey is YTYRMLJHEUZNJG-QFCCLOIZSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-20(2)18-25(26(32)33)31-27(34)29(3,24-12-8-5-9-13-24)30(28(31)35)19-21-14-16-23(17-15-21)22-10-6-4-7-11-22/h4-17,20,25H,18-19H2,1-3H3,(H,32,33)/t25?,29-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid?
(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid has a molecular weight of 470.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid is sourced from PubChem (CID 69083920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).