(3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

C25H24N6O8 — CID 10554360

IUPAC(3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(/C=C2/NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H24N6O8/c26-21(27)15-8-6-13(7-9-15)10-17-23(36)31(25(39)29-17)12-18(32)28-16(11-19(33)34)22(35)30-20(24(37)38)14-4-2-1-3-5-14/h1-10,16,20H,11-12H2,(H3,26,27)(H,28,32)(H,29,39)(H,30,35)(H,33,34)(H,37,38)/b17-10+/t16-,20-/m0/s1
InChIKeyBTVKJDAIESQQMV-XMUIZGOESA-N
MW536.50 g/mol
LogP-0.24
Rot. Bonds11

About (3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 10554360) has the molecular formula C25H24N6O8 and a molecular weight of 536.50 g/mol. Its IUPAC name is (3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID10554360
Molecular FormulaC25H24N6O8
Molecular Weight536.50 g/mol
Exact Mass536.17
IUPAC Name(3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
SMILES[H]/N=C(\N)c1ccc(/C=C2/NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H24N6O8/c26-21(27)15-8-6-13(7-9-15)10-17-23(36)31(25(39)29-17)12-18(32)28-16(11-19(33)34)22(35)30-20(24(37)38)14-4-2-1-3-5-14/h1-10,16,20H,11-12H2,(H3,26,27)(H,28,32)(H,29,39)(H,30,35)(H,33,34)(H,37,38)/b17-10+/t16-,20-/m0/s1
InChIKeyBTVKJDAIESQQMV-XMUIZGOESA-N
XLogP-0.24
TPSA232.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 5-0.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[2-[(4R)-4-[4-(aminomethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 142666729
(2S)-2-[[(2S)-2-acetamido-3-(4-carbamimidoylphenyl)propanoyl]amino]-2-phenylacetic acid
CID 11222781
(3S)-3-[[(Z)-5-(4-carbamimidoylphenyl)pent-4-enoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 70298230
4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
CID 172773145
2-[(4Z)-2,5-dioxo-4-[(4-phenylphenyl)methylidene]imidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 16632657
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
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine
CID 172846571
2-[(4Z)-4-[(4-chlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 19256098
2-[(4E)-4-[(4-bromophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 124664677
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
2-[4-[[4-(4-chlorophenyl)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 77425794

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid (CID 10554360) is (3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(/C=C2/NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)cc1.
What is the InChIKey of (3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is BTVKJDAIESQQMV-XMUIZGOESA-N. The full InChI is InChI=1S/C25H24N6O8/c26-21(27)15-8-6-13(7-9-15)10-17-23(36)31(25(39)29-17)12-18(32)28-16(11-19(33)34)22(35)30-20(24(37)38)14-4-2-1-3-5-14/h1-10,16,20H,11-12H2,(H3,26,27)(H,28,32)(H,29,39)(H,30,35)(H,33,34)(H,37,38)/b17-10+/t16-,20-/m0/s1.
What are the key properties of (3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid?
(3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 536.50 g/mol, XLogP of -0.24, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[(4E)-4-[(4-carbamimidoylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-[[(S)-carboxy(phenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10554360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).