4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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

C22H22Br3ClN10O3 — CID 102091825

About 4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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

4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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 (PubChem CID 102091825) has the molecular formula C22H22Br3ClN10O3 and a molecular weight of 749.65 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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.

Molecular Properties

• Compound Name: 4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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
• PubChem CID: 102091825
• Molecular Formula: C22H22Br3ClN10O3
• Molecular Weight: 749.65 g/mol
• Exact Mass: 745.91
• IUPAC Name: 4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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
• 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)c4cc(Br)cn4[C@H]4N=C(N)N[C@]43[C@H]12
• InChI: InChI=1S/C22H22Br3ClN10O3/c23-6-1-11-16(38)36-5-8-7(3-29-15(37)10-2-9(24)14(25)30-10)13(26)21(18(39)32-20(28)33-21)12(8)22(36)17(35(11)4-6)31-19(27)34-22/h1-2,4,7-8,12-13,17-18,30,39H,3,5H2,(H,29,37)(H3,27,31,34)(H3,28,32,33)/t7-,8-,12-,13-,17-,18-,21-,22+/m1/s1
• InChIKey: HBCKMYFRXWVFIW-XQFUCMPVSA-N
• XLogP: 0.56
• TPSA: 191.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.65
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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?

The IUPAC name of 4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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 (CID 102091825) is 4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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.

What is the SMILES notation for 4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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?

The canonical SMILES for 4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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 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)c4cc(Br)cn4[C@H]4N=C(N)N[C@]43[C@H]12.

What is the InChIKey of 4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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?

The InChIKey is HBCKMYFRXWVFIW-XQFUCMPVSA-N. The full InChI is InChI=1S/C22H22Br3ClN10O3/c23-6-1-11-16(38)36-5-8-7(3-29-15(37)10-2-9(24)14(25)30-10)13(26)21(18(39)32-20(28)33-21)12(8)22(36)17(35(11)4-6)31-19(27)34-22/h1-2,4,7-8,12-13,17-18,30,39H,3,5H2,(H,29,37)(H3,27,31,34)(H3,28,32,33)/t7-,8-,12-,13-,17-,18-,21-,22+/m1/s1.

What are the key properties of 4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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?

4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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 has a molecular weight of 749.65 g/mol, XLogP of 0.56, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dibromo-N-[[(1'S,4R,5S,5'S,14'S,15'S,16'R,18'R)-2,3'-diamino-8'-bromo-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 is sourced from PubChem (CID 102091825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).