[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate

C32H27Br2NO6 — CID 7121979

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1
InChIInChI=1S/C32H27Br2NO6/c1-17(2)27(30(39)41-16-24(36)18-12-14-19(40-3)15-13-18)35-28(37)25-26(29(35)38)32(34)21-9-5-4-8-20(21)31(25,33)22-10-6-7-11-23(22)32/h4-15,17,25-27H,16H2,1-3H3/t25-,26-,27+,31?,32?/m0/s1
InChIKeyFDZWUIKINWYMFI-ZAXOMYPVSA-N
MW681.38 g/mol
LogP5.35
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate

[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate (PubChem CID 7121979) has the molecular formula C32H27Br2NO6 and a molecular weight of 681.38 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate
PubChem CID7121979
Molecular FormulaC32H27Br2NO6
Molecular Weight681.38 g/mol
Exact Mass679.02
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1
InChIInChI=1S/C32H27Br2NO6/c1-17(2)27(30(39)41-16-24(36)18-12-14-19(40-3)15-13-18)35-28(37)25-26(29(35)38)32(34)21-9-5-4-8-20(21)31(25,33)22-10-6-7-11-23(22)32/h4-15,17,25-27H,16H2,1-3H3/t25-,26-,27+,31?,32?/m0/s1
InChIKeyFDZWUIKINWYMFI-ZAXOMYPVSA-N
XLogP5.35
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.38
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate with MolForge

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(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]-3-methylbutanoate
CID 124713398
[4-[2-[(2S)-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)-3-methylbutanoyl]oxyacetyl]phenyl] benzoate
CID 19645758
[4-[2-[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)propanoyloxy]acetyl]phenyl] 4-bromobenzoate
CID 19645796
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate
CID 98277930
[4-[2-[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)-4-methylpentanoyl]oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645792
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoate
CID 7120896
[2-(4-bromophenyl)-2-oxoethyl] (2R)-2-[(15S,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]-3-methylbutanoate
CID 11880923
phenacyl (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbutanoate
CID 11880230
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-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 7121560
[4-[2-[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)acetyl]oxyacetyl]phenyl] benzoate
CID 19645812
[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646025
3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate
CID 175383206

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate (CID 7121979) is [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate is COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@@H]3[C@@H](C2=O)C2(Br)c4ccccc4C3(Br)c3ccccc32)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate?
The InChIKey is FDZWUIKINWYMFI-ZAXOMYPVSA-N. The full InChI is InChI=1S/C32H27Br2NO6/c1-17(2)27(30(39)41-16-24(36)18-12-14-19(40-3)15-13-18)35-28(37)25-26(29(35)38)32(34)21-9-5-4-8-20(21)31(25,33)22-10-6-7-11-23(22)32/h4-15,17,25-27H,16H2,1-3H3/t25-,26-,27+,31?,32?/m0/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate has a molecular weight of 681.38 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(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]-3-methylbutanoate is sourced from PubChem (CID 7121979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).