3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C24H36N6O6S — CID 70080625

About 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 70080625) has the molecular formula C24H36N6O6S and a molecular weight of 536.66 g/mol. Its IUPAC name is 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 70080625
• Molecular Formula: C24H36N6O6S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.24
• IUPAC Name: 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)C2CC(CCCCNC3NC=CCN3)=NO2)C(=O)O)c(C)c1
• InChI: InChI=1S/C24H36N6O6S/c1-15-11-16(2)21(17(3)12-15)37(34,35)30-19(23(32)33)14-28-22(31)20-13-18(29-36-20)7-4-5-8-25-24-26-9-6-10-27-24/h6,9,11-12,19-20,24-27,30H,4-5,7-8,10,13-14H2,1-3H3,(H,28,31)(H,32,33)
• InChIKey: TYGOHEIYEMMRHJ-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 170.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 70080625) is 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)NC(CNC(=O)C2CC(CCCCNC3NC=CCN3)=NO2)C(=O)O)c(C)c1.

What is the InChIKey of 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is TYGOHEIYEMMRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O6S/c1-15-11-16(2)21(17(3)12-15)37(34,35)30-19(23(32)33)14-28-22(31)20-13-18(29-36-20)7-4-5-8-25-24-26-9-6-10-27-24/h6,9,11-12,19-20,24-27,30H,4-5,7-8,10,13-14H2,1-3H3,(H,28,31)(H,32,33).

What are the key properties of 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 536.66 g/mol, XLogP of 0.35, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 70080625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).