(2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid

C24H27Br4N3O7 — CID 10350332

About (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid

(2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid (PubChem CID 10350332) has the molecular formula C24H27Br4N3O7 and a molecular weight of 789.11 g/mol. Its IUPAC name is (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid
• PubChem CID: 10350332
• Molecular Formula: C24H27Br4N3O7
• Molecular Weight: 789.11 g/mol
• Exact Mass: 784.86
• IUPAC Name: (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid
• SMILES: COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C[C@H](C(=O)O)N(C)C)cc1Br)=NO2
• InChI: InChI=1S/C24H27Br4N3O7/c1-31(2)17(23(34)35)9-12-7-13(25)19(14(26)8-12)37-6-4-5-29-22(33)16-11-24(38-30-16)10-15(27)20(36-3)18(28)21(24)32/h7-8,10,17,21,32H,4-6,9,11H2,1-3H3,(H,29,33)(H,34,35)/t17-,21-,24+/m1/s1
• InChIKey: XACCHHISKWLNHN-JKHABCDFSA-N
• XLogP: 4.08
• TPSA: 129.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	789.11
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid?

The IUPAC name of (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid (CID 10350332) is (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid.

What is the SMILES notation for (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid?

The canonical SMILES for (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid is COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(C[C@H](C(=O)O)N(C)C)cc1Br)=NO2.

What is the InChIKey of (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid?

The InChIKey is XACCHHISKWLNHN-JKHABCDFSA-N. The full InChI is InChI=1S/C24H27Br4N3O7/c1-31(2)17(23(34)35)9-12-7-13(25)19(14(26)8-12)37-6-4-5-29-22(33)16-11-24(38-30-16)10-15(27)20(36-3)18(28)21(24)32/h7-8,10,17,21,32H,4-6,9,11H2,1-3H3,(H,29,33)(H,34,35)/t17-,21-,24+/m1/s1.

What are the key properties of (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid?

(2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid has a molecular weight of 789.11 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid is sourced from PubChem (CID 10350332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).