[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

C35H33Br2NO4 — CID 7121107

IUPAC[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c1
InChIInChI=1S/C35H33Br2NO4/c1-19(2)23-16-15-20(3)17-28(23)42-33(41)21-9-8-10-22(18-21)38-31(39)29-30(32(38)40)35(37)25-12-5-4-11-24(25)34(29,36)26-13-6-7-14-27(26)35/h4-14,18-20,23,28-30H,15-17H2,1-3H3/t20-,23-,28-,29+,30+,34?,35?/m1/s1
InChIKeyUJZIZPCSYVVVMP-AGBOSSIWSA-N
MW691.46 g/mol
LogP7.71
Rot. Bonds4

About [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate

[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (PubChem CID 7121107) has the molecular formula C35H33Br2NO4 and a molecular weight of 691.46 g/mol. Its IUPAC name is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.

Molecular Properties

Compound Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
PubChem CID7121107
Molecular FormulaC35H33Br2NO4
Molecular Weight691.46 g/mol
Exact Mass689.08
IUPAC Name[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c1
InChIInChI=1S/C35H33Br2NO4/c1-19(2)23-16-15-20(3)17-28(23)42-33(41)21-9-8-10-22(18-21)38-31(39)29-30(32(38)40)35(37)25-12-5-4-11-24(25)34(29,36)26-13-6-7-14-27(26)35/h4-14,18-20,23,28-30H,15-17H2,1-3H3/t20-,23-,28-,29+,30+,34?,35?/m1/s1
InChIKeyUJZIZPCSYVVVMP-AGBOSSIWSA-N
XLogP7.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.46
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate with MolForge

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Related Compounds

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15R,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 11880971
(5-methyl-2-propan-2-ylcyclohexyl) 2-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3119381
cyclohexyl 3-[(15S,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 7121270
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11894330
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124894031
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[(1R,2R,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124718049
phenacyl 3-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 40735479
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23912067

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
The IUPAC name of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate (CID 7121107) is [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate.
What is the SMILES notation for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
The canonical SMILES for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)c1.
What is the InChIKey of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
The InChIKey is UJZIZPCSYVVVMP-AGBOSSIWSA-N. The full InChI is InChI=1S/C35H33Br2NO4/c1-19(2)23-16-15-20(3)17-28(23)42-33(41)21-9-8-10-22(18-21)38-31(39)29-30(32(38)40)35(37)25-12-5-4-11-24(25)34(29,36)26-13-6-7-14-27(26)35/h4-14,18-20,23,28-30H,15-17H2,1-3H3/t20-,23-,28-,29+,30+,34?,35?/m1/s1.
What are the key properties of [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate?
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate has a molecular weight of 691.46 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate is sourced from PubChem (CID 7121107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).