(1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one

C17H21BrClN9O2 — CID 135622984

About (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one

(1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one (PubChem CID 135622984) has the molecular formula C17H21BrClN9O2 and a molecular weight of 498.77 g/mol. Its IUPAC name is (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one.

Molecular Properties

• Compound Name: (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one
• PubChem CID: 135622984
• Molecular Formula: C17H21BrClN9O2
• Molecular Weight: 498.77 g/mol
• Exact Mass: 497.07
• IUPAC Name: (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one
• SMILES: NC[C@@H]1[C@@H]2CN3C(=O)c4cc(Br)cn4[C@@H]4N=C(N)N[C@@]43[C@@H]2[C@]2(NC(N)=N[C@@H]2O)[C@@H]1Cl
• InChI: InChI=1S/C17H21BrClN9O2/c18-5-1-8-11(29)28-4-7-6(2-20)10(19)16(13(30)24-15(22)25-16)9(7)17(28)12(27(8)3-5)23-14(21)26-17/h1,3,6-7,9-10,12-13,30H,2,4,20H2,(H3,21,23,26)(H3,22,24,25)/t6-,7+,9+,10-,12+,13-,16+,17-/m1/s1
• InChIKey: ZOAVDZVKZJOQGB-HQYRTZSVSA-N
• XLogP: -1.76
• TPSA: 172.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.77
LogP ≤ 5	-1.76
H-Bond Donors ≤ 5	6
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 (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one?

The IUPAC name of (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one (CID 135622984) is (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one.

What is the SMILES notation for (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one?

The canonical SMILES for (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one is NC[C@@H]1[C@@H]2CN3C(=O)c4cc(Br)cn4[C@@H]4N=C(N)N[C@@]43[C@@H]2[C@]2(NC(N)=N[C@@H]2O)[C@@H]1Cl.

What is the InChIKey of (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one?

The InChIKey is ZOAVDZVKZJOQGB-HQYRTZSVSA-N. The full InChI is InChI=1S/C17H21BrClN9O2/c18-5-1-8-11(29)28-4-7-6(2-20)10(19)16(13(30)24-15(22)25-16)9(7)17(28)12(27(8)3-5)23-14(21)26-17/h1,3,6-7,9-10,12-13,30H,2,4,20H2,(H3,21,23,26)(H3,22,24,25)/t6-,7+,9+,10-,12+,13-,16+,17-/m1/s1.

What are the key properties of (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one?

(1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one has a molecular weight of 498.77 g/mol, XLogP of -1.76, 1 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,4R,5R,5'R,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-8'-bromo-16'-chloro-4-hydroxyspiro[1,4-dihydroimidazole-5,17'-2,4,6,12-tetrazapentacyclo[10.6.0.01,5.06,10.014,18]octadeca-3,7,9-triene]-11'-one is sourced from PubChem (CID 135622984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).