(2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid

C23H26N6O5 — CID 57154659

IUPAC(2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid
SMILES[H]/N=N/Cc1ccc([C@]2(C)C(=O)N(N(C[C@H](N)C(=O)O)C(C)=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H26N6O5/c1-15(30)28(14-19(24)20(31)32)29-21(33)23(2,18-10-8-16(9-11-18)12-26-25)27(22(29)34)13-17-6-4-3-5-7-17/h3-11,19,25H,12-14,24H2,1-2H3,(H,31,32)/b26-25+/t19-,23+/m0/s1
InChIKeyLPMWOBNKGYUWAG-OKHMVZRGSA-N
MW466.50 g/mol
LogP2.07
Rot. Bonds9

About (2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid

(2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid (PubChem CID 57154659) has the molecular formula C23H26N6O5 and a molecular weight of 466.50 g/mol. Its IUPAC name is (2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid
PubChem CID57154659
Molecular FormulaC23H26N6O5
Molecular Weight466.50 g/mol
Exact Mass466.20
IUPAC Name(2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid
SMILES[H]/N=N/Cc1ccc([C@]2(C)C(=O)N(N(C[C@H](N)C(=O)O)C(C)=O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H26N6O5/c1-15(30)28(14-19(24)20(31)32)29-21(33)23(2,18-10-8-16(9-11-18)12-26-25)27(22(29)34)13-17-6-4-3-5-7-17/h3-11,19,25H,12-14,24H2,1-2H3,(H,31,32)/b26-25+/t19-,23+/m0/s1
InChIKeyLPMWOBNKGYUWAG-OKHMVZRGSA-N
XLogP2.07
TPSA160.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 91418224
(2S,3S)-3-amino-4-[N-(carboxymethyl)anilino]-2-[2-[(4R)-4-[4-(diazenylmethyl)phenyl]-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-4-oxobutanoic acid
CID 57093916
(3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 57194528
(2S)-4-methyl-2-[(4S)-4-methyl-2,5-dioxo-4-phenyl-3-[(4-phenylphenyl)methyl]imidazolidin-1-yl]pentanoic acid
CID 69083920
(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoate
CID 131723411
2-[3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 23510007
7-[(3-benzyl-4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl)methyl]naphthalene-2-carboximidamide
CID 22136703
(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
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
benzyl 2-[(4S)-3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 86588626
1-benzyl-4-imino-5-methyl-5-propan-2-ylimidazolidin-2-one
CID 138390342
7-[[3-[(3-aminophenyl)methyl]-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide
CID 10322788

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid?
The IUPAC name of (2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid (CID 57154659) is (2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid.
What is the SMILES notation for (2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid?
The canonical SMILES for (2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid is [H]/N=N/Cc1ccc([C@]2(C)C(=O)N(N(C[C@H](N)C(=O)O)C(C)=O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid?
The InChIKey is LPMWOBNKGYUWAG-OKHMVZRGSA-N. The full InChI is InChI=1S/C23H26N6O5/c1-15(30)28(14-19(24)20(31)32)29-21(33)23(2,18-10-8-16(9-11-18)12-26-25)27(22(29)34)13-17-6-4-3-5-7-17/h3-11,19,25H,12-14,24H2,1-2H3,(H,31,32)/b26-25+/t19-,23+/m0/s1.
What are the key properties of (2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid?
(2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid has a molecular weight of 466.50 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid is sourced from PubChem (CID 57154659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).