(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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

C17H20Br2ClN9O2 — CID 135622985

IUPAC(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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
SMILESNC[C@@H]1[C@@H]2CN3C(=O)c4cc(Br)c(Br)n4[C@@H]4N=C(N)N[C@@]43[C@@H]2[C@]2(NC(N)=N[C@@H]2O)[C@@H]1Cl
InChIInChI=1S/C17H20Br2ClN9O2/c18-6-1-7-11(30)28-3-5-4(2-21)9(20)16(13(31)25-15(23)26-16)8(5)17(28)12(24-14(22)27-17)29(7)10(6)19/h1,4-5,8-9,12-13,31H,2-3,21H2,(H3,22,24,27)(H3,23,25,26)/t4-,5+,8+,9-,12+,13-,16+,17-/m1/s1
InChIKeyFMCRVSBHPOUDPH-GGQTZYLUSA-N
MW577.67 g/mol
LogP-1.00
Rot. Bonds1

About (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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 135622985) has the molecular formula C17H20Br2ClN9O2 and a molecular weight of 577.67 g/mol. Its IUPAC name is (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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 CID135622985
Molecular FormulaC17H20Br2ClN9O2
Molecular Weight577.67 g/mol
Exact Mass574.98
IUPAC Name(1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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
SMILESNC[C@@H]1[C@@H]2CN3C(=O)c4cc(Br)c(Br)n4[C@@H]4N=C(N)N[C@@]43[C@@H]2[C@]2(NC(N)=N[C@@H]2O)[C@@H]1Cl
InChIInChI=1S/C17H20Br2ClN9O2/c18-6-1-7-11(30)28-3-5-4(2-21)9(20)16(13(31)25-15(23)26-16)8(5)17(28)12(24-14(22)27-17)29(7)10(6)19/h1,4-5,8-9,12-13,31H,2-3,21H2,(H3,22,24,27)(H3,23,25,26)/t4-,5+,8+,9-,12+,13-,16+,17-/m1/s1
InChIKeyFMCRVSBHPOUDPH-GGQTZYLUSA-N
XLogP-1.00
TPSA172.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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 135622985) is (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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)c(Br)n4[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'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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 FMCRVSBHPOUDPH-GGQTZYLUSA-N. The full InChI is InChI=1S/C17H20Br2ClN9O2/c18-6-1-7-11(30)28-3-5-4(2-21)9(20)16(13(31)25-15(23)26-16)8(5)17(28)12(24-14(22)27-17)29(7)10(6)19/h1,4-5,8-9,12-13,31H,2-3,21H2,(H3,22,24,27)(H3,23,25,26)/t4-,5+,8+,9-,12+,13-,16+,17-/m1/s1.
What are the key properties of (1'R,4R,5R,5'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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 577.67 g/mol, XLogP of -1.00, 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'S,14'R,15'S,16'R,18'S)-2,3'-diamino-15'-(aminomethyl)-7',8'-dibromo-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 135622985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).