(3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid

C31H30N6O8 — CID 57194528

About (3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid

(3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid (PubChem CID 57194528) has the molecular formula C31H30N6O8 and a molecular weight of 614.62 g/mol. Its IUPAC name is (3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-benzyl-4-[4-(diazenylmethyl)phenyl]-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-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
• PubChem CID: 57194528
• Molecular Formula: C31H30N6O8
• Molecular Weight: 614.62 g/mol
• Exact Mass: 614.21
• IUPAC Name: (3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid
• SMILES: [H]/N=N/Cc1ccc([C@@]2(Cc3ccccc3)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/C31H30N6O8/c1-19(38)26(36(23-10-6-3-7-11-23)27(41)24(32)16-25(39)40)28(42)45-37-29(43)31(35-30(37)44,17-20-8-4-2-5-9-20)22-14-12-21(13-15-22)18-34-33/h2-15,24,26,33H,16-18,32H2,1H3,(H,35,44)(H,39,40)/b34-33+/t24-,26-,31+/m0/s1
• InChIKey: NPQVQZGZNUHXLT-YIMYVWTISA-N
• XLogP: 2.46
• TPSA: 212.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.62
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-benzyl-4-[4-(diazenylmethyl)phenyl]-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-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid (CID 57194528) is (3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-benzyl-4-[4-(diazenylmethyl)phenyl]-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-benzyl-4-[4-(diazenylmethyl)phenyl]-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-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid is [H]/N=N/Cc1ccc([C@@]2(Cc3ccccc3)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-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?

The InChIKey is NPQVQZGZNUHXLT-YIMYVWTISA-N. The full InChI is InChI=1S/C31H30N6O8/c1-19(38)26(36(23-10-6-3-7-11-23)27(41)24(32)16-25(39)40)28(42)45-37-29(43)31(35-30(37)44,17-20-8-4-2-5-9-20)22-14-12-21(13-15-22)18-34-33/h2-15,24,26,33H,16-18,32H2,1H3,(H,35,44)(H,39,40)/b34-33+/t24-,26-,31+/m0/s1.

What are the key properties of (3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid?

(3S)-3-amino-4-(N-[(2S)-1-[(4R)-4-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid has a molecular weight of 614.62 g/mol, XLogP of 2.46, 13 rotatable bonds, 4 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-benzyl-4-[4-(diazenylmethyl)phenyl]-2,5-dioxoimidazolidin-1-yl]oxy-1,3-dioxobutan-2-yl]anilino)-4-oxobutanoic acid is sourced from PubChem (CID 57194528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).