3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid

C30H35N5O5S — CID 135530649

About 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid

3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid (PubChem CID 135530649) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 135530649
• Molecular Formula: C30H35N5O5S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.24
• IUPAC Name: 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1c(C)c(C)c(S(=O)(=O)NC(CC(=O)O)c2nc3ccc(CCCNc4ccccn4)cc3c(=O)[nH]2)c(C)c1C
• InChI: InChI=1S/C30H35N5O5S/c1-17-18(2)20(4)28(21(5)19(17)3)41(39,40)35-25(16-27(36)37)29-33-24-12-11-22(15-23(24)30(38)34-29)9-8-14-32-26-10-6-7-13-31-26/h6-7,10-13,15,25,35H,8-9,14,16H2,1-5H3,(H,31,32)(H,36,37)(H,33,34,38)
• InChIKey: DMKVMYXLYJZZQD-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid (CID 135530649) is 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid is Cc1c(C)c(C)c(S(=O)(=O)NC(CC(=O)O)c2nc3ccc(CCCNc4ccccn4)cc3c(=O)[nH]2)c(C)c1C.

What is the InChIKey of 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is DMKVMYXLYJZZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-17-18(2)20(4)28(21(5)19(17)3)41(39,40)35-25(16-27(36)37)29-33-24-12-11-22(15-23(24)30(38)34-29)9-8-14-32-26-10-6-7-13-31-26/h6-7,10-13,15,25,35H,8-9,14,16H2,1-5H3,(H,31,32)(H,36,37)(H,33,34,38).

What are the key properties of 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid?

3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 577.71 g/mol, XLogP of 4.40, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-oxo-6-[3-(pyridin-2-ylamino)propyl]-3H-quinazolin-2-yl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 135530649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).