(3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid

C24H24N6O8 — CID 54259814

About (3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid

(3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid (PubChem CID 54259814) has the molecular formula C24H24N6O8 and a molecular weight of 524.49 g/mol. Its IUPAC name is (3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
• PubChem CID: 54259814
• Molecular Formula: C24H24N6O8
• Molecular Weight: 524.49 g/mol
• Exact Mass: 524.17
• IUPAC Name: (3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
• SMILES: [H]/N=C(\N)c1ccc(-n2cc(O)n(OC(=O)[C@H](C(C)=O)N(C(=O)[C@@H](N)CC(=O)O)c3ccccc3)c2=O)cc1
• InChI: InChI=1S/C24H24N6O8/c1-13(31)20(29(16-5-3-2-4-6-16)22(35)17(25)11-19(33)34)23(36)38-30-18(32)12-28(24(30)37)15-9-7-14(8-10-15)21(26)27/h2-10,12,17,20,32H,11,25H2,1H3,(H3,26,27)(H,33,34)/t17-,20-/m0/s1
• InChIKey: RCRWJMYKAVLZRF-PXNSSMCTSA-N
• XLogP: -0.62
• TPSA: 224.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.49
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid (CID 54259814) is (3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-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-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid is [H]/N=C(\N)c1ccc(-n2cc(O)n(OC(=O)[C@H](C(C)=O)N(C(=O)[C@@H](N)CC(=O)O)c3ccccc3)c2=O)cc1.

What is the InChIKey of (3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?

The InChIKey is RCRWJMYKAVLZRF-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H24N6O8/c1-13(31)20(29(16-5-3-2-4-6-16)22(35)17(25)11-19(33)34)23(36)38-30-18(32)12-28(24(30)37)15-9-7-14(8-10-15)21(26)27/h2-10,12,17,20,32H,11,25H2,1H3,(H3,26,27)(H,33,34)/t17-,20-/m0/s1.

What are the key properties of (3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?

(3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid has a molecular weight of 524.49 g/mol, XLogP of -0.62, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-(N-[(2S)-1-[3-(4-carbamimidoylphenyl)-5-hydroxy-2-oxoimidazol-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid is sourced from PubChem (CID 54259814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).