4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide

C22H21Br4ClN10O3 — CID 135625496

About 4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide

4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 135625496) has the molecular formula C22H21Br4ClN10O3 and a molecular weight of 828.55 g/mol. Its IUPAC name is 4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 135625496
• Molecular Formula: C22H21Br4ClN10O3
• Molecular Weight: 828.55 g/mol
• Exact Mass: 823.82
• IUPAC Name: 4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide
• SMILES: NC1=N[C@@H](O)C2(N1)C(Cl)[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@H]1CN3C(=O)c4[nH]c(Br)c(Br)c4[C@@H]4N=C(N)N[C@@]43[C@@H]12
• InChI: InChI=1S/C22H21Br4ClN10O3/c23-6-1-7(31-14(6)25)16(38)30-2-4-5-3-37-17(39)10-8(9(24)15(26)32-10)13-22(37,36-19(28)33-13)11(5)21(12(4)27)18(40)34-20(29)35-21/h1,4-5,11-13,18,31-32,40H,2-3H2,(H,30,38)(H3,28,33,36)(H3,29,34,35)/t4-,5-,11+,12?,13+,18+,21?,22-/m1/s1
• InChIKey: LGZDEGUJXJWYMR-RPSDVWDASA-N
• XLogP: 1.39
• TPSA: 202.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.55
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide (CID 135625496) is 4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide is NC1=N[C@@H](O)C2(N1)C(Cl)[C@H](CNC(=O)c1cc(Br)c(Br)[nH]1)[C@H]1CN3C(=O)c4[nH]c(Br)c(Br)c4[C@@H]4N=C(N)N[C@@]43[C@@H]12.

What is the InChIKey of 4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide?

The InChIKey is LGZDEGUJXJWYMR-RPSDVWDASA-N. The full InChI is InChI=1S/C22H21Br4ClN10O3/c23-6-1-7(31-14(6)25)16(38)30-2-4-5-3-37-17(39)10-8(9(24)15(26)32-10)13-22(37,36-19(28)33-13)11(5)21(12(4)27)18(40)34-20(29)35-21/h1,4-5,11-13,18,31-32,40H,2-3H2,(H,30,38)(H3,28,33,36)(H3,29,34,35)/t4-,5-,11+,12?,13+,18+,21?,22-/m1/s1.

What are the key properties of 4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide?

4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 828.55 g/mol, XLogP of 1.39, 3 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dibromo-N-[[(1'R,4S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-7',8'-dibromo-16'-chloro-4-hydroxy-11'-oxospiro[1,4-dihydroimidazole-5,17'-2,4,9,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,6(10),7-triene]-15'-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135625496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).