(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

C27H30N6O8 — CID 57093916

IUPAC(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
SMILES[H]/N=N/Cc1ccc([C@]2(C)C(=O)N(CC(=O)[C@@H](C(=O)O)[C@H](N)C(=O)N(CC(=O)O)c3ccccc3)C(=O)N2CC)cc1
InChIInChI=1S/C27H30N6O8/c1-3-33-26(41)32(25(40)27(33,2)17-11-9-16(10-12-17)13-30-29)14-19(34)21(24(38)39)22(28)23(37)31(15-20(35)36)18-7-5-4-6-8-18/h4-12,21-22,29H,3,13-15,28H2,1-2H3,(H,35,36)(H,38,39)/b30-29+/t21-,22+,27-/m1/s1
InChIKeyGUAGXVLDRHUPTC-UMGFEUQHSA-N
MW566.57 g/mol
LogP1.43
Rot. Bonds13

About (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

(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 (PubChem CID 57093916) has the molecular formula C27H30N6O8 and a molecular weight of 566.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57093916
Molecular FormulaC27H30N6O8
Molecular Weight566.57 g/mol
Exact Mass566.21
IUPAC Name(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
SMILES[H]/N=N/Cc1ccc([C@]2(C)C(=O)N(CC(=O)[C@@H](C(=O)O)[C@H](N)C(=O)N(CC(=O)O)c3ccccc3)C(=O)N2CC)cc1
InChIInChI=1S/C27H30N6O8/c1-3-33-26(41)32(25(40)27(33,2)17-11-9-16(10-12-17)13-30-29)14-19(34)21(24(38)39)22(28)23(37)31(15-20(35)36)18-7-5-4-6-8-18/h4-12,21-22,29H,3,13-15,28H2,1-2H3,(H,35,36)(H,38,39)/b30-29+/t21-,22+,27-/m1/s1
InChIKeyGUAGXVLDRHUPTC-UMGFEUQHSA-N
XLogP1.43
TPSA214.83 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

(2S)-3-[acetyl-[(4R)-3-benzyl-4-[4-(diazenylmethyl)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]amino]-2-aminopropanoic acid
CID 57154659
(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
2-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-4-methyl-3-(naphthalen-2-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 19600585
2-[3-benzyl-4-(4-formylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 23510007
ethyl 3-[[2-[4-(4-carbamimidoylphenyl)-3-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 10791332
2-(N-[(2R)-2-aminopropanoyl]anilino)acetic acid
CID 78973201
(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
2-[N-(2-methylpropanoyl)anilino]acetic acid
CID 28764984
2-[N-[2-(aminomethyl)butanoyl]anilino]acetic acid
CID 65229507
2-(N-[2-methyl-3-(methylamino)propanoyl]anilino)acetic acid
CID 79202529
7-[(3-benzyl-4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl)methyl]naphthalene-2-carboximidamide
CID 22136703

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=N/Cc1ccc([C@]2(C)C(=O)N(CC(=O)[C@@H](C(=O)O)[C@H](N)C(=O)N(CC(=O)O)c3ccccc3)C(=O)N2CC)cc1.
What is the InChIKey of (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?
The InChIKey is GUAGXVLDRHUPTC-UMGFEUQHSA-N. The full InChI is InChI=1S/C27H30N6O8/c1-3-33-26(41)32(25(40)27(33,2)17-11-9-16(10-12-17)13-30-29)14-19(34)21(24(38)39)22(28)23(37)31(15-20(35)36)18-7-5-4-6-8-18/h4-12,21-22,29H,3,13-15,28H2,1-2H3,(H,35,36)(H,38,39)/b30-29+/t21-,22+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 566.57 g/mol, XLogP of 1.43, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57093916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).