(2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid

C30H37N7O6S — CID 135530760

About (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid (PubChem CID 135530760) has the molecular formula C30H37N7O6S and a molecular weight of 623.74 g/mol. Its IUPAC name is (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 135530760
• Molecular Formula: C30H37N7O6S
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.25
• IUPAC Name: (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1c(C)c(C)c(S(=O)(=O)N[C@@H](Cc2nc3ccc(/C=C/CON/C(N)=N/C4=NCCC4)cc3c(=O)[nH]2)C(=O)O)c(C)c1C
• InChI: InChI=1S/C30H37N7O6S/c1-16-17(2)19(4)27(20(5)18(16)3)44(41,42)37-24(29(39)40)15-26-33-23-11-10-21(14-22(23)28(38)34-26)8-7-13-43-36-30(31)35-25-9-6-12-32-25/h7-8,10-11,14,24,37H,6,9,12-13,15H2,1-5H3,(H,39,40)(H,33,34,38)(H3,31,32,35,36)/b8-7+/t24-/m0/s1
• InChIKey: ZAELFBSDZQOJBN-UROCCOEBSA-N
• XLogP: 2.48
• TPSA: 201.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid (CID 135530760) is (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid is Cc1c(C)c(C)c(S(=O)(=O)N[C@@H](Cc2nc3ccc(/C=C/CON/C(N)=N/C4=NCCC4)cc3c(=O)[nH]2)C(=O)O)c(C)c1C.

What is the InChIKey of (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is ZAELFBSDZQOJBN-UROCCOEBSA-N. The full InChI is InChI=1S/C30H37N7O6S/c1-16-17(2)19(4)27(20(5)18(16)3)44(41,42)37-24(29(39)40)15-26-33-23-11-10-21(14-22(23)28(38)34-26)8-7-13-43-36-30(31)35-25-9-6-12-32-25/h7-8,10-11,14,24,37H,6,9,12-13,15H2,1-5H3,(H,39,40)(H,33,34,38)(H3,31,32,35,36)/b8-7+/t24-/m0/s1.

What are the key properties of (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid?

(2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 623.74 g/mol, XLogP of 2.48, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[6-[(E)-3-[[N'-(3,4-dihydro-2H-pyrrol-5-yl)carbamimidoyl]amino]oxyprop-1-enyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 135530760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).