(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

C27H28N6O8 — CID 57159183

About (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

(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 (PubChem CID 57159183) has the molecular formula C27H28N6O8 and a molecular weight of 564.56 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 57159183
• Molecular Formula: C27H28N6O8
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.20
• IUPAC Name: (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
• SMILES: [H]/N=C(\N)c1ccc([C@@]2(C3CC3)NC(=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/C27H28N6O8/c1-14(34)21(32(18-5-3-2-4-6-18)23(37)19(28)13-20(35)36)24(38)41-33-25(39)27(17-11-12-17,31-26(33)40)16-9-7-15(8-10-16)22(29)30/h2-10,17,19,21H,11-13,28H2,1H3,(H3,29,30)(H,31,40)(H,35,36)/t19-,21-,27-/m0/s1
• InChIKey: PVOYLHIXFHDSOV-NJVGLYJLSA-N
• XLogP: 0.38
• TPSA: 226.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-[(4R)-4-(4-carbamimidoylphenyl)-4-cyclopropyl-2,5-dioxoimidazolidin-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-carbamimidoylphenyl)-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid (CID 57159183) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C(\N)c1ccc([C@@]2(C3CC3)NC(=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-[(4R)-4-(4-carbamimidoylphenyl)-4-cyclopropyl-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?

The InChIKey is PVOYLHIXFHDSOV-NJVGLYJLSA-N. The full InChI is InChI=1S/C27H28N6O8/c1-14(34)21(32(18-5-3-2-4-6-18)23(37)19(28)13-20(35)36)24(38)41-33-25(39)27(17-11-12-17,31-26(33)40)16-9-7-15(8-10-16)22(29)30/h2-10,17,19,21H,11-13,28H2,1H3,(H3,29,30)(H,31,40)(H,35,36)/t19-,21-,27-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 564.56 g/mol, XLogP of 0.38, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 57159183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).