4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C26H25Br2ClF6N10O7 — CID 162676193

About 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162676193) has the molecular formula C26H25Br2ClF6N10O7 and a molecular weight of 898.80 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162676193
• Molecular Formula: C26H25Br2ClF6N10O7
• Molecular Weight: 898.80 g/mol
• Exact Mass: 895.99
• IUPAC Name: 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: NC1=N[C@@H](O)[C@@]2(N1)[C@@H](Cl)[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@H]1CN3C(=O)c4cccn4[C@@H]4N=C(N)N[C@@]43[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23Br2ClN10O3.2C2HF3O2/c23-9-4-10(29-14(9)24)15(36)28-5-7-8-6-35-16(37)11-2-1-3-34(11)17-22(35,33-19(26)30-17)12(8)21(13(7)25)18(38)31-20(27)32-21;2*3-2(4,5)1(6)7/h1-4,7-8,12-13,17-18,29,38H,5-6H2,(H,28,36)(H3,26,30,33)(H3,27,31,32);2*(H,6,7)/t7-,8-,12+,13+,17+,18+,21+,22-;;/m1../s1
• InChIKey: GGUAQOFHRZTJOT-TTXOMFDASA-N
• XLogP: 1.06
• TPSA: 265.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.80
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 162676193) is 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is NC1=N[C@@H](O)[C@@]2(N1)[C@@H](Cl)[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@H]1CN3C(=O)c4cccn4[C@@H]4N=C(N)N[C@@]43[C@@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GGUAQOFHRZTJOT-TTXOMFDASA-N. The full InChI is InChI=1S/C22H23Br2ClN10O3.2C2HF3O2/c23-9-4-10(29-14(9)24)15(36)28-5-7-8-6-35-16(37)11-2-1-3-34(11)17-22(35,33-19(26)30-17)12(8)21(13(7)25)18(38)31-20(27)32-21;2*3-2(4,5)1(6)7/h1-4,7-8,12-13,17-18,29,38H,5-6H2,(H,28,36)(H3,26,30,33)(H3,27,31,32);2*(H,6,7)/t7-,8-,12+,13+,17+,18+,21+,22-;;/m1../s1.

What are the key properties of 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 898.80 g/mol, XLogP of 1.06, 3 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dibromo-N-[[(1'R,4S,5R,5'R,14'S,15'S,16'S,18'S)-2,3'-diamino-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162676193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).