[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate

C32H35BrN2O7 — CID 11880458

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate
SMILESO=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C32H35BrN2O7/c33-21-10-8-16(9-11-21)23(36)15-42-32(41)22(35-30(39)26-19-6-7-20(14-19)27(26)31(35)40)3-1-2-12-34-28(37)24-17-4-5-18(13-17)25(24)29(34)38/h8-11,17-20,22,24-27H,1-7,12-15H2/t17-,18+,19-,20+,22-,24-,25-,26-,27+/m0/s1
InChIKeyGKANYFALVRAENL-CVEIQFNMSA-N
MW639.54 g/mol
LogP3.78
Rot. Bonds10

About [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate

[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate (PubChem CID 11880458) has the molecular formula C32H35BrN2O7 and a molecular weight of 639.54 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate
PubChem CID11880458
Molecular FormulaC32H35BrN2O7
Molecular Weight639.54 g/mol
Exact Mass638.16
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate
SMILESO=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C32H35BrN2O7/c33-21-10-8-16(9-11-21)23(36)15-42-32(41)22(35-30(39)26-19-6-7-20(14-19)27(26)31(35)40)3-1-2-12-34-28(37)24-17-4-5-18(13-17)25(24)29(34)38/h8-11,17-20,22,24-27H,1-7,12-15H2/t17-,18+,19-,20+,22-,24-,25-,26-,27+/m0/s1
InChIKeyGKANYFALVRAENL-CVEIQFNMSA-N
XLogP3.78
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate (CID 11880458) is [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate is O=C(COC(=O)[C@H](CCCCN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate?
The InChIKey is GKANYFALVRAENL-CVEIQFNMSA-N. The full InChI is InChI=1S/C32H35BrN2O7/c33-21-10-8-16(9-11-21)23(36)15-42-32(41)22(35-30(39)26-19-6-7-20(14-19)27(26)31(35)40)3-1-2-12-34-28(37)24-17-4-5-18(13-17)25(24)29(34)38/h8-11,17-20,22,24-27H,1-7,12-15H2/t17-,18+,19-,20+,22-,24-,25-,26-,27+/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate?
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate has a molecular weight of 639.54 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]hexanoate is sourced from PubChem (CID 11880458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).