(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

C33H31F3N6O8 — CID 91418224

IUPAC(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
SMILES[H]/N=N/Cc1ccc([C@]2(C)C(=O)N(OC(=O)[C@H](C(C)=O)N(C(=O)[C@@H](N)CC(=O)O)c3ccccc3)C(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H31F3N6O8/c1-19(43)27(41(24-6-4-3-5-7-24)28(46)25(37)16-26(44)45)29(47)50-42-30(48)32(2,22-12-8-20(9-13-22)17-39-38)40(31(42)49)18-21-10-14-23(15-11-21)33(34,35)36/h3-15,25,27,38H,16-18,37H2,1-2H3,(H,44,45)/b39-38+/t25-,27-,32+/m0/s1
InChIKeyFUKNOISBDFQHAO-RROWSHIPSA-N
MW696.64 g/mol
LogP4.17
Rot. Bonds13

About (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

(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 (PubChem CID 91418224) has the molecular formula C33H31F3N6O8 and a molecular weight of 696.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91418224
Molecular FormulaC33H31F3N6O8
Molecular Weight696.64 g/mol
Exact Mass696.22
IUPAC Name(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
SMILES[H]/N=N/Cc1ccc([C@]2(C)C(=O)N(OC(=O)[C@H](C(C)=O)N(C(=O)[C@@H](N)CC(=O)O)c3ccccc3)C(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H31F3N6O8/c1-19(43)27(41(24-6-4-3-5-7-24)28(46)25(37)16-26(44)45)29(47)50-42-30(48)32(2,22-12-8-20(9-13-22)17-39-38)40(31(42)49)18-21-10-14-23(15-11-21)33(34,35)36/h3-15,25,27,38H,16-18,37H2,1-2H3,(H,44,45)/b39-38+/t25-,27-,32+/m0/s1
InChIKeyFUKNOISBDFQHAO-RROWSHIPSA-N
XLogP4.17
TPSA203.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.64
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3S)-3-amino-4-(N-[(2S)-1-[(4R)-3-benzyl-4-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 90957135
(3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-(4-carbamimidoylphenyl)-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 57159183
(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-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 22880484
(3S)-3-amino-4-(N-[(2S)-1-[(4-carbamimidoylphenyl)carbamothioylamino]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
CID 22880487
(3S)-3-amino-4-(N-[(2S)-1-methoxy-1-oxopropan-2-yl]anilino)-4-oxobutanoic acid
CID 18610669
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
3-acetyl-4-hydroxy-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 10177458
3-amino-4-[N-(2-carboxyethyl)anilino]-4-oxobutanoic acid
CID 64897103
[4-(trifluoromethyl)phenyl]methyl 2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 55445207
(2S)-2-(N-[(2S)-2-amino-3-carboxypropanoyl]anilino)-2-[(4R)-4-[4-(diaminomethylideneamino)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-oxobutanoic acid
CID 70092213
(2S)-2-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
CID 119294899

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=N/Cc1ccc([C@]2(C)C(=O)N(OC(=O)[C@H](C(C)=O)N(C(=O)[C@@H](N)CC(=O)O)c3ccccc3)C(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is FUKNOISBDFQHAO-RROWSHIPSA-N. The full InChI is InChI=1S/C33H31F3N6O8/c1-19(43)27(41(24-6-4-3-5-7-24)28(46)25(37)16-26(44)45)29(47)50-42-30(48)32(2,22-12-8-20(9-13-22)17-39-38)40(31(42)49)18-21-10-14-23(15-11-21)33(34,35)36/h3-15,25,27,38H,16-18,37H2,1-2H3,(H,44,45)/b39-38+/t25-,27-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 696.64 g/mol, XLogP of 4.17, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91418224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).