2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide

C31H36Br6N6O14 — CID 10213995

About 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide

2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide (PubChem CID 10213995) has the molecular formula C31H36Br6N6O14 and a molecular weight of 1196.08 g/mol. Its IUPAC name is 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide
• PubChem CID: 10213995
• Molecular Formula: C31H36Br6N6O14
• Molecular Weight: 1196.08 g/mol
• Exact Mass: 1189.74
• IUPAC Name: 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide
• SMILES: NC(=O)c1c(Br)c(C(=O)NCC(O)CO)c(Br)c(N(CC(O)CO)C(=O)CC(=O)N(CC(O)CO)c2c(Br)c(C(N)=O)c(Br)c(C(=O)NCC(O)CO)c2Br)c1Br
• InChI: InChI=1S/C31H36Br6N6O14/c32-20-16(28(38)54)22(34)26(24(36)18(20)30(56)40-2-10(48)6-44)42(4-12(50)8-46)14(52)1-15(53)43(5-13(51)9-47)27-23(35)17(29(39)55)21(33)19(25(27)37)31(57)41-3-11(49)7-45/h10-13,44-51H,1-9H2,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57)
• InChIKey: PFPCQYYRAGVGTQ-UHFFFAOYSA-N
• XLogP: -0.91
• TPSA: 346.84 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.08
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide?

The IUPAC name of 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide (CID 10213995) is 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide?

The canonical SMILES for 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide is NC(=O)c1c(Br)c(C(=O)NCC(O)CO)c(Br)c(N(CC(O)CO)C(=O)CC(=O)N(CC(O)CO)c2c(Br)c(C(N)=O)c(Br)c(C(=O)NCC(O)CO)c2Br)c1Br.

What is the InChIKey of 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide?

The InChIKey is PFPCQYYRAGVGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Br6N6O14/c32-20-16(28(38)54)22(34)26(24(36)18(20)30(56)40-2-10(48)6-44)42(4-12(50)8-46)14(52)1-15(53)43(5-13(51)9-47)27-23(35)17(29(39)55)21(33)19(25(27)37)31(57)41-3-11(49)7-45/h10-13,44-51H,1-9H2,(H2,38,54)(H2,39,55)(H,40,56)(H,41,57).

What are the key properties of 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide?

2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide has a molecular weight of 1196.08 g/mol, XLogP of -0.91, 20 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tribromo-3-N-(2,3-dihydroxypropyl)-5-[2,3-dihydroxypropyl-[3-oxo-3-[2,4,6-tribromo-3-carbamoyl-N-(2,3-dihydroxypropyl)-5-(2,3-dihydroxypropylcarbamoyl)anilino]propanoyl]amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 10213995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).