(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid

C23H19Cl3N6O5S — CID 135452973

About (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid

(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid (PubChem CID 135452973) has the molecular formula C23H19Cl3N6O5S and a molecular weight of 597.87 g/mol. Its IUPAC name is (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
• PubChem CID: 135452973
• Molecular Formula: C23H19Cl3N6O5S
• Molecular Weight: 597.87 g/mol
• Exact Mass: 596.02
• IUPAC Name: (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid
• SMILES: O=C(O)[C@H](Cc1nc2ccc(C#CCNC3=NCCN3)cc2c(=O)[nH]1)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
• InChI: InChI=1S/C23H19Cl3N6O5S/c24-13-9-15(25)20(16(26)10-13)38(36,37)32-18(22(34)35)11-19-30-17-4-3-12(8-14(17)21(33)31-19)2-1-5-27-23-28-6-7-29-23/h3-4,8-10,18,32H,5-7,11H2,(H,34,35)(H2,27,28,29)(H,30,31,33)/t18-/m0/s1
• InChIKey: OWVZSXWTPBJWCF-SFHVURJKSA-N
• XLogP: 1.76
• TPSA: 165.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.87
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid (CID 135452973) is (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid is O=C(O)[C@H](Cc1nc2ccc(C#CCNC3=NCCN3)cc2c(=O)[nH]1)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl.

What is the InChIKey of (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid?

The InChIKey is OWVZSXWTPBJWCF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19Cl3N6O5S/c24-13-9-15(25)20(16(26)10-13)38(36,37)32-18(22(34)35)11-19-30-17-4-3-12(8-14(17)21(33)31-19)2-1-5-27-23-28-6-7-29-23/h3-4,8-10,18,32H,5-7,11H2,(H,34,35)(H2,27,28,29)(H,30,31,33)/t18-/m0/s1.

What are the key properties of (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid?

(2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid has a molecular weight of 597.87 g/mol, XLogP of 1.76, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[6-[3-(4,5-dihydro-1H-imidazol-2-ylamino)prop-1-ynyl]-4-oxo-3H-quinazolin-2-yl]-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 135452973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).